GENERAL INFO

Title: /homoconjugation CS-27
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275173
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C9H9O2
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: -498.538391662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6762 -8.3763 2.5022 9.4836

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4600 -88.3154 -69.0278 -2.7418 0.6775 7.3375

JOB |

Energies

Energy Value Units
SCF Done: -498.538391662 Eh
Zero-point correction 0.159830 Eh
Thermal correction to Energy 0.168597 Eh
Thermal correction to Enthalpy 0.169541 Eh
Thermal correction to Gibbs Free Energy 0.125737 Eh
Sum of electronic and zero-point Energies -498.378561 Eh
Sum of electronic and thermal Energies -498.369795 Eh
Sum of electronic and thermal Enthalpies -498.368851 Eh
Sum of electronic and thermal Free Energies -498.412655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6762 -8.3763 2.5022 9.4836

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4600 -88.3154 -69.0278 -2.7418 0.6775 7.3375

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