GENERAL INFO

Title: /homoconjugation CS-8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275154
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C10H9O
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -461.388398107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3857 0.3521 1.6379 4.6948

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3621 -71.9847 -72.1751 -1.6126 -4.8160 -1.8784

JOB |

Energies

Energy Value Units
SCF Done: -461.388398107 Eh
Zero-point correction 0.158559 Eh
Thermal correction to Energy 0.167104 Eh
Thermal correction to Enthalpy 0.168048 Eh
Thermal correction to Gibbs Free Energy 0.125694 Eh
Sum of electronic and zero-point Energies -461.229839 Eh
Sum of electronic and thermal Energies -461.221294 Eh
Sum of electronic and thermal Enthalpies -461.220350 Eh
Sum of electronic and thermal Free Energies -461.262704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3857 0.3521 1.6379 4.6948

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3621 -71.9847 -72.1751 -1.6126 -4.8160 -1.8784

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