GENERAL INFO

Title: 000184692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 O 2
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: -967.353898134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0197 -1.5580 0.5769 1.9494

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5573 -143.6123 -134.8631 4.2015 -4.3760 2.1992

JOB |

Energies

Energy Value Units
SCF Done: -967.353904405 Eh
Zero-point correction 0.462106 Eh
Thermal correction to Energy 0.484122 Eh
Thermal correction to Enthalpy 0.485066 Eh
Thermal correction to Gibbs Free Energy 0.412797 Eh
Sum of electronic and zero-point Energies -966.891798 Eh
Sum of electronic and thermal Energies -966.869782 Eh
Sum of electronic and thermal Enthalpies -966.868838 Eh
Sum of electronic and thermal Free Energies -966.941108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9853 1.6246 -0.4375 1.9498

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9452 -143.6778 -134.5021 -4.6016 3.9937 1.2474

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