GENERAL INFO

Title: 000184666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 30 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: -1231.82558892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1322 -6.9028 1.3602 7.0368

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3826 -153.1067 -188.3540 -0.5740 -1.9090 -4.8394

JOB |

Energies

Energy Value Units
SCF Done: -1231.82538799 Eh
Zero-point correction 0.486289 Eh
Thermal correction to Energy 0.513256 Eh
Thermal correction to Enthalpy 0.514200 Eh
Thermal correction to Gibbs Free Energy 0.426323 Eh
Sum of electronic and zero-point Energies -1231.339099 Eh
Sum of electronic and thermal Energies -1231.312132 Eh
Sum of electronic and thermal Enthalpies -1231.311188 Eh
Sum of electronic and thermal Free Energies -1231.399065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2084 -6.7903 -1.3992 7.0375

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4853 -152.6729 -188.3201 0.6293 -2.1067 4.8735

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