GENERAL INFO

Title: 000191460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115172
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: -1080.75465154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2903 -4.4963 1.9062 5.8887

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4119 -162.8209 -150.5721 6.1824 15.6893 6.2866

JOB |

Energies

Energy Value Units
SCF Done: -1080.75447046 Eh
Zero-point correction 0.479824 Eh
Thermal correction to Energy 0.507830 Eh
Thermal correction to Enthalpy 0.508774 Eh
Thermal correction to Gibbs Free Energy 0.414450 Eh
Sum of electronic and zero-point Energies -1080.274646 Eh
Sum of electronic and thermal Energies -1080.246641 Eh
Sum of electronic and thermal Enthalpies -1080.245696 Eh
Sum of electronic and thermal Free Energies -1080.340021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8284 4.7424 -2.0473 5.8891

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2309 -164.2382 -152.9997 -5.0156 -15.4502 4.8326

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