GENERAL INFO

Title: 000009902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 32 O 3
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: -1043.69690744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1833 -1.9912 1.7752 3.4472

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.3810 -135.5569 -143.2726 -30.6626 2.8341 -1.6845

JOB |

Energies

Energy Value Units
SCF Done: -1043.69689233 Eh
Zero-point correction 0.488951 Eh
Thermal correction to Energy 0.512272 Eh
Thermal correction to Enthalpy 0.513216 Eh
Thermal correction to Gibbs Free Energy 0.439133 Eh
Sum of electronic and zero-point Energies -1043.207942 Eh
Sum of electronic and thermal Energies -1043.184621 Eh
Sum of electronic and thermal Enthalpies -1043.183677 Eh
Sum of electronic and thermal Free Energies -1043.257760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1636 -1.9589 1.8342 3.4471

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.3560 -136.0007 -143.3308 -30.9978 3.9860 -1.5757

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