GENERAL INFO

Title: 000013568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9935
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: -234.237555472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.1572 -0.0032 0.1572

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.0462 -38.7249 -38.0433 -0.0002 0.0882 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -234.237555405 Eh
Zero-point correction 0.139337 Eh
Thermal correction to Energy 0.146590 Eh
Thermal correction to Enthalpy 0.147534 Eh
Thermal correction to Gibbs Free Energy 0.108120 Eh
Sum of electronic and zero-point Energies -234.098218 Eh
Sum of electronic and thermal Energies -234.090965 Eh
Sum of electronic and thermal Enthalpies -234.090021 Eh
Sum of electronic and thermal Free Energies -234.129435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.1572 0.0031 0.1572

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.0463 -38.7504 -38.0432 0.0000 -0.0922 -0.0023

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