GENERAL INFO

Title: 000151431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99423
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: -1233.01561322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9511 -0.4372 0.1634 1.0594

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.3456 -157.3797 -165.7827 9.0505 29.1449 -5.6944

JOB |

Energies

Energy Value Units
SCF Done: -1233.01561488 Eh
Zero-point correction 0.506674 Eh
Thermal correction to Energy 0.534355 Eh
Thermal correction to Enthalpy 0.535299 Eh
Thermal correction to Gibbs Free Energy 0.450638 Eh
Sum of electronic and zero-point Energies -1232.508941 Eh
Sum of electronic and thermal Energies -1232.481260 Eh
Sum of electronic and thermal Enthalpies -1232.480316 Eh
Sum of electronic and thermal Free Energies -1232.564977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9535 -0.4373 -0.1462 1.0591

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.7984 -155.3396 -167.4110 -12.0830 27.5220 3.1037

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