GENERAL INFO

Title: 000177379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 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: -1005.60035124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8690 -2.5792 1.9959 3.7589

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4493 -140.5741 -140.5712 -20.5500 -9.2709 -1.8072

JOB |

Energies

Energy Value Units
SCF Done: -1005.60035341 Eh
Zero-point correction 0.481399 Eh
Thermal correction to Energy 0.504573 Eh
Thermal correction to Enthalpy 0.505517 Eh
Thermal correction to Gibbs Free Energy 0.431893 Eh
Sum of electronic and zero-point Energies -1005.118954 Eh
Sum of electronic and thermal Energies -1005.095780 Eh
Sum of electronic and thermal Enthalpies -1005.094836 Eh
Sum of electronic and thermal Free Energies -1005.168460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8892 2.4912 2.0872 3.7593

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0288 -141.0328 -140.5861 -21.1021 8.6397 1.8854

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