GENERAL INFO

Title: 000129305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 34 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: -1081.94704329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4289 -0.0307 -0.7012 3.5000

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7867 -150.9990 -152.0907 -3.8717 -5.2790 9.0134

JOB |

Energies

Energy Value Units
SCF Done: -1081.94685942 Eh
Zero-point correction 0.499186 Eh
Thermal correction to Energy 0.528454 Eh
Thermal correction to Enthalpy 0.529398 Eh
Thermal correction to Gibbs Free Energy 0.433537 Eh
Sum of electronic and zero-point Energies -1081.447674 Eh
Sum of electronic and thermal Energies -1081.418405 Eh
Sum of electronic and thermal Enthalpies -1081.417461 Eh
Sum of electronic and thermal Free Energies -1081.513322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3936 0.6122 -0.5984 3.4999

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0306 -149.4835 -151.8288 -4.0790 -3.7151 9.9755

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