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: -1533.09788974 Eh

Dipole moment

X Y Z Total
2.6532 2.5232 0.2394 3.6693

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6717 -168.0386 -181.2843 13.5081 -6.8295 -0.3850

JOB |

Energy Value Units
SCF Done: -1533.09788974 Eh
Zero-point correction 0.383252 Eh
Thermal correction to Energy 0.415929 Eh
Thermal correction to Enthalpy 0.416873 Eh
Thermal correction to Gibbs Free Energy 0.314736 Eh
Sum of electronic and zero-point Energies -1532.714638 Eh
Sum of electronic and thermal Energies -1532.681961 Eh
Sum of electronic and thermal Enthalpies -1532.681016 Eh
Sum of electronic and thermal Free Energies -1532.783154 Eh

Selected frequency :

Dipole moment

X Y Z Total
1.5386 2.2164 0.6237 2.7693

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.1548 -167.7006 -179.5637 13.5594 -3.2231 0.1791