GENERAL INFO

Title: 000161973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 32
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: -856.355125571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5987 0.0453 -0.0954 0.6079

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9074 -127.3685 -140.2993 -0.7513 6.0456 0.5180

JOB |

Energies

Energy Value Units
SCF Done: -856.355144291 Eh
Zero-point correction 0.479207 Eh
Thermal correction to Energy 0.502328 Eh
Thermal correction to Enthalpy 0.503272 Eh
Thermal correction to Gibbs Free Energy 0.422896 Eh
Sum of electronic and zero-point Energies -855.875938 Eh
Sum of electronic and thermal Energies -855.852817 Eh
Sum of electronic and thermal Enthalpies -855.851873 Eh
Sum of electronic and thermal Free Energies -855.932248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5983 -0.0606 0.0911 0.6082

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5365 -127.5975 -140.0198 1.2711 -5.9054 1.8159

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