GENERAL INFO

Title: /homoconjugation CS-33
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275179
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C9H12O
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: -425.090948916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6291 0.8329 0.2179 3.7298

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0358 -55.9140 -58.0080 -1.9255 -1.0497 0.3765

JOB |

Energies

Energy Value Units
SCF Done: -425.090948916 Eh
Zero-point correction 0.192690 Eh
Thermal correction to Energy 0.200735 Eh
Thermal correction to Enthalpy 0.201679 Eh
Thermal correction to Gibbs Free Energy 0.160057 Eh
Sum of electronic and zero-point Energies -424.898259 Eh
Sum of electronic and thermal Energies -424.890214 Eh
Sum of electronic and thermal Enthalpies -424.889270 Eh
Sum of electronic and thermal Free Energies -424.930892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6291 0.8329 0.2179 3.7298

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0357 -55.9140 -58.0080 -1.9255 -1.0497 0.3765

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