GENERAL INFO

Title: /homoconjugation CS-10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275156
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C9H9O
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: -423.333385586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1204 1.7655 1.8166 4.8368

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2731 -67.0003 -64.2270 3.1540 -1.3156 0.0027

JOB |

Energies

Energy Value Units
SCF Done: -423.333385586 Eh
Zero-point correction 0.154319 Eh
Thermal correction to Energy 0.161820 Eh
Thermal correction to Enthalpy 0.162764 Eh
Thermal correction to Gibbs Free Energy 0.122768 Eh
Sum of electronic and zero-point Energies -423.179066 Eh
Sum of electronic and thermal Energies -423.171566 Eh
Sum of electronic and thermal Enthalpies -423.170622 Eh
Sum of electronic and thermal Free Energies -423.210618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1204 1.7655 1.8166 4.8368

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2731 -67.0003 -64.2270 3.1540 -1.3156 0.0027

Report data Creative Commons License
This HTML file Creative Commons License