GENERAL INFO

Title: 000136122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10
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: -234.260944194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0114 0.0000 0.0000 0.0114

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.6111 -38.3255 -37.8450 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -234.260944194 Eh
Zero-point correction 0.144473 Eh
Thermal correction to Energy 0.149288 Eh
Thermal correction to Enthalpy 0.150233 Eh
Thermal correction to Gibbs Free Energy 0.116718 Eh
Sum of electronic and zero-point Energies -234.116471 Eh
Sum of electronic and thermal Energies -234.111656 Eh
Sum of electronic and thermal Enthalpies -234.110712 Eh
Sum of electronic and thermal Free Energies -234.144227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0114 0.0000 0.0000 0.0114

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.6110 -38.3255 -37.8450 0.0000 0.0000 0.0000

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