GENERAL INFO

Title: 000019966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15178
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: -235.475824157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0110 0.0656 0.0288 0.0725

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.9603 -40.2973 -38.3243 -0.4179 -0.7209 -1.1707

JOB |

Energies

Energy Value Units
SCF Done: -235.475827754 Eh
Zero-point correction 0.162002 Eh
Thermal correction to Energy 0.170234 Eh
Thermal correction to Enthalpy 0.171178 Eh
Thermal correction to Gibbs Free Energy 0.129631 Eh
Sum of electronic and zero-point Energies -235.313825 Eh
Sum of electronic and thermal Energies -235.305593 Eh
Sum of electronic and thermal Enthalpies -235.304649 Eh
Sum of electronic and thermal Free Energies -235.346197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0114 0.0472 -0.0540 0.0726

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.9559 -39.0471 -39.5804 0.0615 -0.8138 1.5181

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