GENERAL INFO

Title: 000013790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 32 O 2
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: -1044.67370145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7319 2.8450 0.4056 5.5362

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.3297 -148.1325 -152.0012 7.3446 -20.9658 1.2179

JOB |

Energies

Energy Value Units
SCF Done: -1044.67368567 Eh
Zero-point correction 0.493731 Eh
Thermal correction to Energy 0.518594 Eh
Thermal correction to Enthalpy 0.519538 Eh
Thermal correction to Gibbs Free Energy 0.440938 Eh
Sum of electronic and zero-point Energies -1044.179955 Eh
Sum of electronic and thermal Energies -1044.155092 Eh
Sum of electronic and thermal Enthalpies -1044.154148 Eh
Sum of electronic and thermal Free Energies -1044.232748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7325 2.8435 0.4040 5.5359

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.8866 -148.1910 -151.5058 7.3390 -20.5476 1.0726

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