GENERAL INFO

Title: 000012243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6523
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: -235.479655937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1771 0.2267 0.0244 0.2887

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7468 -38.2283 -40.6265 -0.4606 0.6295 0.4550

JOB |

Energies

Energy Value Units
SCF Done: -235.479627380 Eh
Zero-point correction 0.161658 Eh
Thermal correction to Energy 0.170006 Eh
Thermal correction to Enthalpy 0.170951 Eh
Thermal correction to Gibbs Free Energy 0.128999 Eh
Sum of electronic and zero-point Energies -235.317969 Eh
Sum of electronic and thermal Energies -235.309621 Eh
Sum of electronic and thermal Enthalpies -235.308677 Eh
Sum of electronic and thermal Free Energies -235.350629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1952 0.2062 0.0530 0.2888

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7404 -38.2540 -40.6273 0.1813 0.8297 0.2782

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