GENERAL INFO

Title: 000011597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7087
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: -235.470389036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5220 -0.1135 -0.1186 0.5472

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7396 -40.7315 -37.8629 -1.1596 -0.1780 -0.7440

JOB |

Energies

Energy Value Units
SCF Done: -235.470374921 Eh
Zero-point correction 0.162214 Eh
Thermal correction to Energy 0.170311 Eh
Thermal correction to Enthalpy 0.171255 Eh
Thermal correction to Gibbs Free Energy 0.129649 Eh
Sum of electronic and zero-point Energies -235.308161 Eh
Sum of electronic and thermal Energies -235.300064 Eh
Sum of electronic and thermal Enthalpies -235.299120 Eh
Sum of electronic and thermal Free Energies -235.340726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5227 0.0717 0.1454 0.5473

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.8492 -39.9637 -38.6240 1.0192 0.5574 -1.4700

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