GENERAL INFO

Title: /homoconjugation CS-9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275155
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C9H10O
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -423.863437495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2448 1.3941 0.9905 4.5764

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4248 -52.7787 -57.7675 -1.4321 -2.0049 -1.0607

JOB |

Energies

Energy Value Units
SCF Done: -423.863437495 Eh
Zero-point correction 0.169328 Eh
Thermal correction to Energy 0.176994 Eh
Thermal correction to Enthalpy 0.177939 Eh
Thermal correction to Gibbs Free Energy 0.137038 Eh
Sum of electronic and zero-point Energies -423.694110 Eh
Sum of electronic and thermal Energies -423.686443 Eh
Sum of electronic and thermal Enthalpies -423.685499 Eh
Sum of electronic and thermal Free Energies -423.726400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2449 1.3941 0.9905 4.5764

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4248 -52.7787 -57.7675 -1.4321 -2.0049 -1.0607

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