GENERAL INFO

Title: /homoconjugation CS-4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275150
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C9H7O2
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: -497.315186744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0282 2.4710 -1.7679 4.2896

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8946 -78.4662 -68.4170 -3.3475 3.3586 -1.1473

JOB |

Energies

Energy Value Units
SCF Done: -497.315186744 Eh
Zero-point correction 0.135275 Eh
Thermal correction to Energy 0.143564 Eh
Thermal correction to Enthalpy 0.144508 Eh
Thermal correction to Gibbs Free Energy 0.102433 Eh
Sum of electronic and zero-point Energies -497.179912 Eh
Sum of electronic and thermal Energies -497.171623 Eh
Sum of electronic and thermal Enthalpies -497.170679 Eh
Sum of electronic and thermal Free Energies -497.212754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0282 2.4710 -1.7679 4.2896

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8946 -78.4662 -68.4170 -3.3476 3.3586 -1.1473

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