GENERAL INFO

Title: /SUBSTRACT Cp-H
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/879
Program: Gaussian 16 ES64L-G16RevA.03
Author: Maza Quiroga, Ricardo José
Formula: C5H6
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
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: -194.042296726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.4622 -0.0005 0.4622

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.9386 -26.5414 -32.1064 0.0001 -0.0000 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -194.042296726 Eh
Zero-point correction 0.093640 Eh
Thermal correction to Energy 0.097763 Eh
Thermal correction to Enthalpy 0.098708 Eh
Thermal correction to Gibbs Free Energy 0.067055 Eh
Sum of electronic and zero-point Energies -193.948657 Eh
Sum of electronic and thermal Energies -193.944533 Eh
Sum of electronic and thermal Enthalpies -193.943589 Eh
Sum of electronic and thermal Free Energies -193.975242 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.4622 -0.0005 0.4622

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.9386 -26.5414 -32.1064 0.0001 -0.0000 0.0002

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