GENERAL INFO

Title: 000003265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2101
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: -1233.07373751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0362 -1.4640 -2.0837 2.7494

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5589 -169.5825 -165.6510 9.3208 -4.0475 -6.6625

JOB |

Energies

Energy Value Units
SCF Done: -1233.07370607 Eh
Zero-point correction 0.508809 Eh
Thermal correction to Energy 0.535967 Eh
Thermal correction to Enthalpy 0.536911 Eh
Thermal correction to Gibbs Free Energy 0.448405 Eh
Sum of electronic and zero-point Energies -1232.564897 Eh
Sum of electronic and thermal Energies -1232.537739 Eh
Sum of electronic and thermal Enthalpies -1232.536795 Eh
Sum of electronic and thermal Free Energies -1232.625301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1400 -0.7711 2.3806 2.7498

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8006 -165.3980 -169.3756 -9.7798 -2.0727 6.7787

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