GENERAL INFO

Title: 000183739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 32 O 1
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: -969.534824667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9646 0.7657 0.8767 1.5117

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6889 -144.2748 -145.0808 1.7667 0.1012 0.4560

JOB |

Energies

Energy Value Units
SCF Done: -969.534753115 Eh
Zero-point correction 0.487487 Eh
Thermal correction to Energy 0.512730 Eh
Thermal correction to Enthalpy 0.513674 Eh
Thermal correction to Gibbs Free Energy 0.427601 Eh
Sum of electronic and zero-point Energies -969.047266 Eh
Sum of electronic and thermal Energies -969.022023 Eh
Sum of electronic and thermal Enthalpies -969.021079 Eh
Sum of electronic and thermal Free Energies -969.107152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9525 -0.8711 0.7869 1.5117

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5236 -144.1620 -145.2034 1.4627 0.1338 -0.3694

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