GENERAL INFO

Title: 000193359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 O 4
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: -1117.67226592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7875 -0.1281 4.1011 7.0944

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5384 -142.9827 -155.9686 11.4272 -5.5204 3.1870

JOB |

Energies

Energy Value Units
SCF Done: -1117.67222089 Eh
Zero-point correction 0.471459 Eh
Thermal correction to Energy 0.495433 Eh
Thermal correction to Enthalpy 0.496377 Eh
Thermal correction to Gibbs Free Energy 0.418622 Eh
Sum of electronic and zero-point Energies -1117.200762 Eh
Sum of electronic and thermal Energies -1117.176788 Eh
Sum of electronic and thermal Enthalpies -1117.175844 Eh
Sum of electronic and thermal Free Energies -1117.253599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8139 0.3450 4.0518 7.0949

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.5935 -143.4749 -155.7824 11.9984 5.3765 -3.5980

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