GENERAL INFO

Title: 000214342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H27ClF2O3
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: -1738.26119376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3458 -0.9858 -1.8460 3.9464

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.0592 -176.0944 -173.7612 17.5919 -20.4889 1.0810

JOB |

Energies

Energy Value Units
SCF Done: -1738.26117329 Eh
Zero-point correction 0.445235 Eh
Thermal correction to Energy 0.472328 Eh
Thermal correction to Enthalpy 0.473272 Eh
Thermal correction to Gibbs Free Energy 0.389672 Eh
Sum of electronic and zero-point Energies -1737.815939 Eh
Sum of electronic and thermal Energies -1737.788846 Eh
Sum of electronic and thermal Enthalpies -1737.787901 Eh
Sum of electronic and thermal Free Energies -1737.871502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3305 1.0301 1.8493 3.9463

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.0631 -175.4315 -173.4416 -16.6631 20.1160 0.7803

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