GENERAL INFO

Title: 000010063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7876
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: -1232.97860872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4477 -0.6601 4.4864 6.3518

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.7695 -165.8447 -162.4518 11.0043 3.5431 -0.9700

JOB |

Energies

Energy Value Units
SCF Done: -1232.97868153 Eh
Zero-point correction 0.511280 Eh
Thermal correction to Energy 0.536589 Eh
Thermal correction to Enthalpy 0.537533 Eh
Thermal correction to Gibbs Free Energy 0.457533 Eh
Sum of electronic and zero-point Energies -1232.467402 Eh
Sum of electronic and thermal Energies -1232.442092 Eh
Sum of electronic and thermal Enthalpies -1232.441148 Eh
Sum of electronic and thermal Free Energies -1232.521148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5048 -0.4883 -4.4515 6.3520

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.0076 -166.0333 -162.1090 -11.2967 2.7087 0.6306

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