GENERAL INFO

Title: 000012970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10391
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: -235.475377790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.6550 0.0001 0.6550

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7121 -39.5563 -40.1668 0.0004 1.7004 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -235.475335012 Eh
Zero-point correction 0.162617 Eh
Thermal correction to Energy 0.170542 Eh
Thermal correction to Enthalpy 0.171487 Eh
Thermal correction to Gibbs Free Energy 0.130662 Eh
Sum of electronic and zero-point Energies -235.312718 Eh
Sum of electronic and thermal Energies -235.304793 Eh
Sum of electronic and thermal Enthalpies -235.303848 Eh
Sum of electronic and thermal Free Energies -235.344673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.6551 0.0000 0.6551

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.3736 -39.5604 -40.5053 0.0000 1.5102 -0.0001

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