GENERAL INFO

Title: 000137995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70562
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: -235.462183338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0904 -0.0069 0.0106 0.0912

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4092 -40.3377 -37.9218 -0.0465 -1.0358 0.1959

JOB |

Energies

Energy Value Units
SCF Done: -235.462158994 Eh
Zero-point correction 0.162986 Eh
Thermal correction to Energy 0.170413 Eh
Thermal correction to Enthalpy 0.171357 Eh
Thermal correction to Gibbs Free Energy 0.132125 Eh
Sum of electronic and zero-point Energies -235.299173 Eh
Sum of electronic and thermal Energies -235.291746 Eh
Sum of electronic and thermal Enthalpies -235.290802 Eh
Sum of electronic and thermal Free Energies -235.330034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0900 0.0004 0.0102 0.0906

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4292 -40.3509 -37.9003 0.0008 1.0300 0.0011

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