GENERAL INFO

Title: 000004952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 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: -1080.78061892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9798 -0.8776 1.5748 2.6777

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8044 -168.7903 -144.4145 12.0229 3.7228 -4.3959

JOB |

Energies

Energy Value Units
SCF Done: -1080.78055144 Eh
Zero-point correction 0.479354 Eh
Thermal correction to Energy 0.507146 Eh
Thermal correction to Enthalpy 0.508090 Eh
Thermal correction to Gibbs Free Energy 0.413969 Eh
Sum of electronic and zero-point Energies -1080.301198 Eh
Sum of electronic and thermal Energies -1080.273405 Eh
Sum of electronic and thermal Enthalpies -1080.272461 Eh
Sum of electronic and thermal Free Energies -1080.366583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0029 -0.6920 1.6374 2.6779

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3626 -170.4902 -144.7476 8.8885 2.8902 -5.2568

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