GENERAL INFO

Title: 000006557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -195.009050156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0413 -0.3075 0.0000 0.3103

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.5426 -28.6081 -35.2814 0.2742 -0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -195.009048568 Eh
Zero-point correction 0.111637 Eh
Thermal correction to Energy 0.117547 Eh
Thermal correction to Enthalpy 0.118491 Eh
Thermal correction to Gibbs Free Energy 0.083089 Eh
Sum of electronic and zero-point Energies -194.897412 Eh
Sum of electronic and thermal Energies -194.891502 Eh
Sum of electronic and thermal Enthalpies -194.890557 Eh
Sum of electronic and thermal Free Energies -194.925959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0382 0.3080 0.0000 0.3103

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.5492 -28.6357 -35.2813 0.2582 0.0001 0.0000

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