ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -732.511867301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4123 -0.4645 -1.2775 1.9602

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7571 -106.1094 -94.7389 -5.4088 -2.4197 -2.7469

JOB |

Energies

Energy Value Units
SCF Done: -732.511867301 Eh
Zero-point correction 0.308412 Eh
Thermal correction to Energy 0.323776 Eh
Thermal correction to Enthalpy 0.324720 Eh
Thermal correction to Gibbs Free Energy 0.264966 Eh
Sum of electronic and zero-point Energies -732.203455 Eh
Sum of electronic and thermal Energies -732.188091 Eh
Sum of electronic and thermal Enthalpies -732.187147 Eh
Sum of electronic and thermal Free Energies -732.246901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4123 -0.4645 -1.2775 1.9602

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7570 -106.1093 -94.7388 -5.4088 -2.4198 -2.7469

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