GENERAL INFO

Title: 000124820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 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: -1004.43740072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2401 2.4108 -0.6020 5.7994

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.7420 -135.6094 -140.9538 -15.8459 2.7303 -0.7673

JOB |

Energies

Energy Value Units
SCF Done: -1004.43739565 Eh
Zero-point correction 0.457770 Eh
Thermal correction to Energy 0.481544 Eh
Thermal correction to Enthalpy 0.482488 Eh
Thermal correction to Gibbs Free Energy 0.405092 Eh
Sum of electronic and zero-point Energies -1003.979626 Eh
Sum of electronic and thermal Energies -1003.955852 Eh
Sum of electronic and thermal Enthalpies -1003.954908 Eh
Sum of electronic and thermal Free Energies -1004.032304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1920 2.4621 0.7842 5.7995

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.4540 -136.4900 -141.1494 16.9034 4.2876 0.2828

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