GENERAL INFO

Title: 000192735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 32 O 4
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: -1118.83930110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7323 1.0605 1.7957 4.2754

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.9108 -150.6505 -150.1982 22.5695 -6.2458 1.3463

JOB |

Energies

Energy Value Units
SCF Done: -1118.83929474 Eh
Zero-point correction 0.492036 Eh
Thermal correction to Energy 0.516797 Eh
Thermal correction to Enthalpy 0.517741 Eh
Thermal correction to Gibbs Free Energy 0.440147 Eh
Sum of electronic and zero-point Energies -1118.347258 Eh
Sum of electronic and thermal Energies -1118.322497 Eh
Sum of electronic and thermal Enthalpies -1118.321553 Eh
Sum of electronic and thermal Free Energies -1118.399148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7253 1.0634 -1.8085 4.2754

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.7109 -150.5162 -150.1926 -22.3187 -6.1465 -1.3104

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