GENERAL INFO

Title: 000099606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63437
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: -1233.02571268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5635 -3.4879 -0.9100 5.0688

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.4591 -161.9717 -167.1209 -12.8824 24.8717 -2.4830

JOB |

Energies

Energy Value Units
SCF Done: -1233.02590927 Eh
Zero-point correction 0.511515 Eh
Thermal correction to Energy 0.536982 Eh
Thermal correction to Enthalpy 0.537926 Eh
Thermal correction to Gibbs Free Energy 0.457723 Eh
Sum of electronic and zero-point Energies -1232.514395 Eh
Sum of electronic and thermal Energies -1232.488928 Eh
Sum of electronic and thermal Enthalpies -1232.487983 Eh
Sum of electronic and thermal Free Energies -1232.568186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4667 -3.4906 1.2185 5.0683

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.2919 -162.8087 -167.3442 17.8571 22.9993 1.7232

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