GENERAL INFO

Title: 000134066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1193.71213789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5012 3.2634 1.1324 4.9184

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.3647 -169.0197 -157.8085 10.6236 -7.6907 7.8869

JOB |

Energies

Energy Value Units
SCF Done: -1193.71210846 Eh
Zero-point correction 0.479681 Eh
Thermal correction to Energy 0.506102 Eh
Thermal correction to Enthalpy 0.507046 Eh
Thermal correction to Gibbs Free Energy 0.423985 Eh
Sum of electronic and zero-point Energies -1193.232428 Eh
Sum of electronic and thermal Energies -1193.206007 Eh
Sum of electronic and thermal Enthalpies -1193.205063 Eh
Sum of electronic and thermal Free Energies -1193.288123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5278 1.5965 -3.0318 4.9180

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.8875 -171.8038 -155.1165 -13.1527 1.2186 5.1642

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