GENERAL INFO

Title: 000210404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 Cl 1 F 3 N 2 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: -1713.29776011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3609 -1.8815 -1.3496 3.3069

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.5206 -156.8744 -152.3297 2.3388 7.1825 -16.4179

JOB |

Energies

Energy Value Units
SCF Done: -1713.29773779 Eh
Zero-point correction 0.294488 Eh
Thermal correction to Energy 0.316673 Eh
Thermal correction to Enthalpy 0.317617 Eh
Thermal correction to Gibbs Free Energy 0.240239 Eh
Sum of electronic and zero-point Energies -1713.003250 Eh
Sum of electronic and thermal Energies -1712.981065 Eh
Sum of electronic and thermal Enthalpies -1712.980121 Eh
Sum of electronic and thermal Free Energies -1713.057499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2293 0.5242 -2.3857 3.3070

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.7664 -139.6171 -170.8908 -5.4015 -9.0128 5.3960

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