GENERAL INFO

Title: /homoconjugation CS-6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275152
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: -423.333385008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1094 1.7730 1.8158 4.8298

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2810 -66.9901 -64.2329 3.1401 -1.3162 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -423.333385008 Eh
Zero-point correction 0.154317 Eh
Thermal correction to Energy 0.161820 Eh
Thermal correction to Enthalpy 0.162765 Eh
Thermal correction to Gibbs Free Energy 0.122761 Eh
Sum of electronic and zero-point Energies -423.179068 Eh
Sum of electronic and thermal Energies -423.171565 Eh
Sum of electronic and thermal Enthalpies -423.170620 Eh
Sum of electronic and thermal Free Energies -423.210624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1094 1.7730 1.8158 4.8298

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2810 -66.9901 -64.2329 3.1401 -1.3162 -0.0002

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