GENERAL INFO

Title: 000045854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 Cl 1 F 3 N 1 O 1
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: -1662.72355996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9004 2.3881 2.2717 3.4167

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.5957 -150.7470 -158.0742 -23.8347 -9.0663 -2.2506

JOB |

Energies

Energy Value Units
SCF Done: -1662.72354403 Eh
Zero-point correction 0.365640 Eh
Thermal correction to Energy 0.388792 Eh
Thermal correction to Enthalpy 0.389736 Eh
Thermal correction to Gibbs Free Energy 0.312106 Eh
Sum of electronic and zero-point Energies -1662.357904 Eh
Sum of electronic and thermal Energies -1662.334752 Eh
Sum of electronic and thermal Enthalpies -1662.333808 Eh
Sum of electronic and thermal Free Energies -1662.411438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8314 -2.4032 2.2823 3.4170

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.1157 -152.0191 -156.2476 -24.9637 7.9773 0.7204

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