GENERAL INFO

Title: /homoconjugation CS-16
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275162
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: -461.913913898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7583 -0.5817 1.7618 3.3242

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2514 -57.8395 -66.6142 -2.2016 -8.3940 0.1378

JOB |

Energies

Energy Value Units
SCF Done: -461.913913898 Eh
Zero-point correction 0.173687 Eh
Thermal correction to Energy 0.182276 Eh
Thermal correction to Enthalpy 0.183220 Eh
Thermal correction to Gibbs Free Energy 0.140306 Eh
Sum of electronic and zero-point Energies -461.740227 Eh
Sum of electronic and thermal Energies -461.731638 Eh
Sum of electronic and thermal Enthalpies -461.730694 Eh
Sum of electronic and thermal Free Energies -461.773608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7583 -0.5817 1.7618 3.3242

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2514 -57.8395 -66.6142 -2.2016 -8.3940 0.1378

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