GENERAL INFO

Title: 000226967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H30O4
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: -1231.86269358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.2437 0.0002 0.2437

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9670 -139.2104 -173.7068 -0.0002 -8.0417 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -1231.86262458 Eh
Zero-point correction 0.481081 Eh
Thermal correction to Energy 0.510839 Eh
Thermal correction to Enthalpy 0.511783 Eh
Thermal correction to Gibbs Free Energy 0.416760 Eh
Sum of electronic and zero-point Energies -1231.381543 Eh
Sum of electronic and thermal Energies -1231.351786 Eh
Sum of electronic and thermal Enthalpies -1231.350842 Eh
Sum of electronic and thermal Free Energies -1231.445865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2414 0.0003 -0.0002 0.2414

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2388 -158.8760 -169.8043 -0.0017 0.0006 -11.0742

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