GENERAL INFO

Title: 000227056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H30O4
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: -1193.76830606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2441 0.3013 -2.4768 3.3558

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.8142 -156.2873 -163.6117 -26.5727 9.0116 4.9534

JOB |

Energies

Energy Value Units
SCF Done: -1193.76826635 Eh
Zero-point correction 0.480651 Eh
Thermal correction to Energy 0.506768 Eh
Thermal correction to Enthalpy 0.507712 Eh
Thermal correction to Gibbs Free Energy 0.423601 Eh
Sum of electronic and zero-point Energies -1193.287615 Eh
Sum of electronic and thermal Energies -1193.261499 Eh
Sum of electronic and thermal Enthalpies -1193.260554 Eh
Sum of electronic and thermal Free Energies -1193.344665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2138 0.0863 2.5197 3.3552

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.6889 -155.0379 -164.6547 25.1201 12.1916 -4.6509

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