GENERAL INFO

Title: 000012014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12
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: -235.479099182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0702 -0.1632 0.0970 0.2024

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0014 -38.2602 -40.4978 -0.4430 -0.6695 -0.7834

JOB |

Energies

Energy Value Units
SCF Done: -235.479079463 Eh
Zero-point correction 0.161805 Eh
Thermal correction to Energy 0.170171 Eh
Thermal correction to Enthalpy 0.171115 Eh
Thermal correction to Gibbs Free Energy 0.129360 Eh
Sum of electronic and zero-point Energies -235.317274 Eh
Sum of electronic and thermal Energies -235.308909 Eh
Sum of electronic and thermal Enthalpies -235.307964 Eh
Sum of electronic and thermal Free Energies -235.349719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0800 0.1805 0.0449 0.2025

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0225 -38.0454 -40.7034 -0.2336 0.8388 0.0774

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