GENERAL INFO

Title: 000227657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H34
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: -857.555561753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1814 -134.6295 -140.4088 0.0000 -0.0013 0.3195

JOB |

Energies

Energy Value Units
SCF Done: -857.555561753 Eh
Zero-point correction 0.499566 Eh
Thermal correction to Energy 0.523371 Eh
Thermal correction to Enthalpy 0.524315 Eh
Thermal correction to Gibbs Free Energy 0.448728 Eh
Sum of electronic and zero-point Energies -857.055996 Eh
Sum of electronic and thermal Energies -857.032191 Eh
Sum of electronic and thermal Enthalpies -857.031247 Eh
Sum of electronic and thermal Free Energies -857.106834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1814 -134.6295 -140.4088 -0.0001 0.0013 0.3195

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