GENERAL INFO

Title: 000009270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -1232.97688018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1305 0.5188 -2.7496 2.8011

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.9647 -165.9751 -164.0770 -17.4903 -1.5019 2.5996

JOB |

Energies

Energy Value Units
SCF Done: -1232.97687259 Eh
Zero-point correction 0.506290 Eh
Thermal correction to Energy 0.534530 Eh
Thermal correction to Enthalpy 0.535474 Eh
Thermal correction to Gibbs Free Energy 0.445413 Eh
Sum of electronic and zero-point Energies -1232.470583 Eh
Sum of electronic and thermal Energies -1232.442343 Eh
Sum of electronic and thermal Enthalpies -1232.441399 Eh
Sum of electronic and thermal Free Energies -1232.531460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1375 0.4740 -2.7572 2.8011

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.1588 -165.6759 -164.4727 -17.4093 -1.2870 2.5951

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