GENERAL INFO

Title: 000193772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115799
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: -1005.68898272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2630 0.2548 0.4596 0.5876

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8842 -137.3926 -140.8888 8.5637 -13.1373 2.0443

JOB |

Energies

Energy Value Units
SCF Done: -1005.68928586 Eh
Zero-point correction 0.485981 Eh
Thermal correction to Energy 0.508029 Eh
Thermal correction to Enthalpy 0.508973 Eh
Thermal correction to Gibbs Free Energy 0.436925 Eh
Sum of electronic and zero-point Energies -1005.203305 Eh
Sum of electronic and thermal Energies -1005.181257 Eh
Sum of electronic and thermal Enthalpies -1005.180313 Eh
Sum of electronic and thermal Free Energies -1005.252361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2701 -0.2018 0.4810 0.5874

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0174 -138.0073 -140.1370 10.1799 11.7401 -2.3195

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