GENERAL INFO

Title: 000157397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 O 4
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: -1079.60041413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5601 0.4168 1.9334 6.8517

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8944 -144.4352 -149.2089 -6.9324 -6.3273 -6.7715

JOB |

Energies

Energy Value Units
SCF Done: -1079.60039732 Eh
Zero-point correction 0.458437 Eh
Thermal correction to Energy 0.484921 Eh
Thermal correction to Enthalpy 0.485865 Eh
Thermal correction to Gibbs Free Energy 0.402622 Eh
Sum of electronic and zero-point Energies -1079.141960 Eh
Sum of electronic and thermal Energies -1079.115476 Eh
Sum of electronic and thermal Enthalpies -1079.114532 Eh
Sum of electronic and thermal Free Energies -1079.197775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9327 3.1072 1.4496 6.8522

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6683 -140.7729 -147.9094 -6.6571 -6.8887 -5.4437

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