GENERAL INFO

Title: 000259887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H32O3
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: -1005.65449766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2816 0.9278 -1.9400 2.5034

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4005 -142.6289 -144.6294 -8.3792 1.6360 7.4730

JOB |

Energies

Energy Value Units
SCF Done: -1005.65447191 Eh
Zero-point correction 0.486297 Eh
Thermal correction to Energy 0.507654 Eh
Thermal correction to Enthalpy 0.508598 Eh
Thermal correction to Gibbs Free Energy 0.439087 Eh
Sum of electronic and zero-point Energies -1005.168175 Eh
Sum of electronic and thermal Energies -1005.146818 Eh
Sum of electronic and thermal Enthalpies -1005.145873 Eh
Sum of electronic and thermal Free Energies -1005.215385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2687 0.8946 1.9640 2.5034

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5210 -142.3479 -144.8950 8.3808 1.7845 -7.3698

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