GENERAL INFO

Title: 000164674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 36 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: -970.965040466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3273 0.4563 -0.1844 2.3787

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4773 -143.1552 -140.6377 -11.8546 7.4843 3.5664

JOB |

Energies

Energy Value Units
SCF Done: -970.965039599 Eh
Zero-point correction 0.531106 Eh
Thermal correction to Energy 0.554301 Eh
Thermal correction to Enthalpy 0.555245 Eh
Thermal correction to Gibbs Free Energy 0.481681 Eh
Sum of electronic and zero-point Energies -970.433934 Eh
Sum of electronic and thermal Energies -970.410739 Eh
Sum of electronic and thermal Enthalpies -970.409794 Eh
Sum of electronic and thermal Free Energies -970.483359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3326 0.4318 0.1745 2.3787

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0825 -143.3605 -140.7349 12.0217 7.5645 -3.7079

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