GENERAL INFO

Title: 000123867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 32 O 2
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: -968.583769158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1696 -0.7042 0.3493 1.4092

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.3628 -135.0883 -140.3908 -4.9935 23.3490 -0.2086

JOB |

Energies

Energy Value Units
SCF Done: -968.583791932 Eh
Zero-point correction 0.485410 Eh
Thermal correction to Energy 0.507750 Eh
Thermal correction to Enthalpy 0.508694 Eh
Thermal correction to Gibbs Free Energy 0.435848 Eh
Sum of electronic and zero-point Energies -968.098382 Eh
Sum of electronic and thermal Energies -968.076042 Eh
Sum of electronic and thermal Enthalpies -968.075098 Eh
Sum of electronic and thermal Free Energies -968.147944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1733 -0.7068 -0.3314 1.4093

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.2742 -135.1482 -140.5006 5.6938 23.3672 -0.0095

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