GENERAL INFO

Title: 000135974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10
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: -234.234599990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2335 0.0000 0.0020 0.2335

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.2541 -36.7676 -37.3082 0.0001 -0.0968 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -234.234598272 Eh
Zero-point correction 0.141797 Eh
Thermal correction to Energy 0.147775 Eh
Thermal correction to Enthalpy 0.148719 Eh
Thermal correction to Gibbs Free Energy 0.112443 Eh
Sum of electronic and zero-point Energies -234.092801 Eh
Sum of electronic and thermal Energies -234.086824 Eh
Sum of electronic and thermal Enthalpies -234.085879 Eh
Sum of electronic and thermal Free Energies -234.122156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2335 0.0000 -0.0001 0.2335

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.2607 -36.7675 -37.3067 0.0001 0.0806 0.0000

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