GENERAL INFO

Title: 000026738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -1157.88377189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5276 -7.3763 1.1032 7.8750

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6145 -169.5372 -164.6455 41.4109 -2.6282 0.8069

JOB |

Energies

Energy Value Units
SCF Done: -1157.88376962 Eh
Zero-point correction 0.503782 Eh
Thermal correction to Energy 0.531353 Eh
Thermal correction to Enthalpy 0.532297 Eh
Thermal correction to Gibbs Free Energy 0.440501 Eh
Sum of electronic and zero-point Energies -1157.379988 Eh
Sum of electronic and thermal Energies -1157.352417 Eh
Sum of electronic and thermal Enthalpies -1157.351473 Eh
Sum of electronic and thermal Free Energies -1157.443268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5030 -7.4096 0.9202 7.8749

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0207 -169.2639 -164.5803 44.3385 -2.0069 0.5143

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