GENERAL INFO

Title: /homoconjugation CS-11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275157
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C10H10O
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: -461.914737622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0760 -0.6317 -1.2812 4.3190

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3694 -59.3399 -60.2135 0.4768 0.6122 3.0507

JOB |

Energies

Energy Value Units
SCF Done: -461.914737622 Eh
Zero-point correction 0.173566 Eh
Thermal correction to Energy 0.182277 Eh
Thermal correction to Enthalpy 0.183221 Eh
Thermal correction to Gibbs Free Energy 0.139916 Eh
Sum of electronic and zero-point Energies -461.741172 Eh
Sum of electronic and thermal Energies -461.732461 Eh
Sum of electronic and thermal Enthalpies -461.731517 Eh
Sum of electronic and thermal Free Energies -461.774822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0759 -0.6317 -1.2812 4.3190

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3694 -59.3399 -60.2136 0.4768 0.6122 3.0507

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