GENERAL INFO

Title: 000180398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 32 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: -1082.72627902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7033 0.9644 0.8903 1.4891

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2339 -151.8125 -157.5190 9.5442 -3.9637 -8.9259

JOB |

Energies

Energy Value Units
SCF Done: -1082.72621740 Eh
Zero-point correction 0.499437 Eh
Thermal correction to Energy 0.524981 Eh
Thermal correction to Enthalpy 0.525925 Eh
Thermal correction to Gibbs Free Energy 0.439942 Eh
Sum of electronic and zero-point Energies -1082.226780 Eh
Sum of electronic and thermal Energies -1082.201236 Eh
Sum of electronic and thermal Enthalpies -1082.200292 Eh
Sum of electronic and thermal Free Energies -1082.286275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6841 1.0576 -0.7937 1.4888

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9257 -153.7912 -155.5740 -9.3813 -4.4712 9.0518

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