GENERAL INFO

Title: 000093423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1119.84158605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9068 -3.2590 2.0792 4.3104

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6221 -159.7709 -156.5418 -12.9815 5.4341 -0.6746

JOB |

Energies

Energy Value Units
SCF Done: -1119.84153703 Eh
Zero-point correction 0.492651 Eh
Thermal correction to Energy 0.520795 Eh
Thermal correction to Enthalpy 0.521739 Eh
Thermal correction to Gibbs Free Energy 0.432030 Eh
Sum of electronic and zero-point Energies -1119.348886 Eh
Sum of electronic and thermal Energies -1119.320742 Eh
Sum of electronic and thermal Enthalpies -1119.319798 Eh
Sum of electronic and thermal Free Energies -1119.409507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0063 -2.9810 -2.3818 4.3110

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0223 -159.0540 -157.1833 13.5211 6.5223 -0.0884

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