ATOM INFO

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group

Full point group C1 NOp 1

Polarizable Continuum Model (PCM)

Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent MethylEthanoate
Eps= 6.861500
Eps(inf)= 1.853410

JOB |

Energy Value Units
SCF Done: -1533.08876092 Eh

Dipole moment

X Y Z Total
3.7674 -0.6484 -0.1606 3.8262

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8623 -179.1579 -179.2117 8.8242 -6.9838 -1.1999

JOB |

Energy Value Units
SCF Done: -1533.08876092 Eh
Zero-point correction 0.381801 Eh
Thermal correction to Energy 0.415382 Eh
Thermal correction to Enthalpy 0.416326 Eh
Thermal correction to Gibbs Free Energy 0.307050 Eh
Sum of electronic and zero-point Energies -1532.706960 Eh
Sum of electronic and thermal Energies -1532.673379 Eh
Sum of electronic and thermal Enthalpies -1532.672434 Eh
Sum of electronic and thermal Free Energies -1532.781711 Eh

Selected frequency :

Dipole moment

X Y Z Total
2.7392 0.1088 0.2190 2.7501

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6484 -178.1320 -177.8804 9.9336 -7.1325 -0.6862