GENERAL INFO

Title: 000156529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95518
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: -1005.56720330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4559 -1.7925 0.1243 3.0430

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6311 -139.8941 -140.1486 3.8155 -5.8928 1.7888

JOB |

Energies

Energy Value Units
SCF Done: -1005.56715319 Eh
Zero-point correction 0.474072 Eh
Thermal correction to Energy 0.501675 Eh
Thermal correction to Enthalpy 0.502619 Eh
Thermal correction to Gibbs Free Energy 0.410154 Eh
Sum of electronic and zero-point Energies -1005.093082 Eh
Sum of electronic and thermal Energies -1005.065479 Eh
Sum of electronic and thermal Enthalpies -1005.064534 Eh
Sum of electronic and thermal Free Energies -1005.156999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3553 -1.9030 0.3012 3.0429

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4201 -139.1471 -139.8994 2.4400 -5.6124 1.1658

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