GENERAL INFO

Title: 000159930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 O 3
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: -1004.45521487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9896 -0.2432 0.9746 1.4101

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7188 -140.9588 -131.1779 12.7057 -2.4586 -0.4934

JOB |

Energies

Energy Value Units
SCF Done: -1004.45526741 Eh
Zero-point correction 0.461988 Eh
Thermal correction to Energy 0.483448 Eh
Thermal correction to Enthalpy 0.484392 Eh
Thermal correction to Gibbs Free Energy 0.414829 Eh
Sum of electronic and zero-point Energies -1003.993279 Eh
Sum of electronic and thermal Energies -1003.971819 Eh
Sum of electronic and thermal Enthalpies -1003.970875 Eh
Sum of electronic and thermal Free Energies -1004.040439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9751 0.3006 -0.9733 1.4101

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7978 -140.9236 -131.2261 -12.8386 1.1856 -1.2943

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