GENERAL INFO

Title: 000123803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91156
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: -1005.57657017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8622 -0.3775 2.2623 2.9543

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1636 -139.2048 -132.8513 0.3218 -6.6022 -0.7186

JOB |

Energies

Energy Value Units
SCF Done: -1005.57648209 Eh
Zero-point correction 0.473433 Eh
Thermal correction to Energy 0.500592 Eh
Thermal correction to Enthalpy 0.501536 Eh
Thermal correction to Gibbs Free Energy 0.412517 Eh
Sum of electronic and zero-point Energies -1005.103049 Eh
Sum of electronic and thermal Energies -1005.075890 Eh
Sum of electronic and thermal Enthalpies -1005.074946 Eh
Sum of electronic and thermal Free Energies -1005.163965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1440 0.6540 1.9241 2.9541

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1338 -137.1631 -134.6662 -1.7485 4.7879 4.5394

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