GENERAL INFO

Title: 000257417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H34O3
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: -1120.99334368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2720 -1.2210 -0.0175 3.4924

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6161 -155.3635 -156.0995 19.3848 16.3389 -1.7958

JOB |

Energies

Energy Value Units
SCF Done: -1120.99337974 Eh
Zero-point correction 0.522550 Eh
Thermal correction to Energy 0.547546 Eh
Thermal correction to Enthalpy 0.548490 Eh
Thermal correction to Gibbs Free Energy 0.470569 Eh
Sum of electronic and zero-point Energies -1120.470829 Eh
Sum of electronic and thermal Energies -1120.445834 Eh
Sum of electronic and thermal Enthalpies -1120.444890 Eh
Sum of electronic and thermal Free Energies -1120.522811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2725 1.2199 0.0019 3.4925

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8627 -155.4198 -156.1341 -19.7857 -16.0109 -1.8957

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