GENERAL INFO

Title: 000210204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 13 Cl 2 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: -2172.67388107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4158 -1.3165 -2.4136 3.6599

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.9453 -169.8703 -164.6149 7.4859 2.6237 -14.8794

JOB |

Energies

Energy Value Units
SCF Done: -2172.67390322 Eh
Zero-point correction 0.285030 Eh
Thermal correction to Energy 0.309380 Eh
Thermal correction to Enthalpy 0.310325 Eh
Thermal correction to Gibbs Free Energy 0.226074 Eh
Sum of electronic and zero-point Energies -2172.388873 Eh
Sum of electronic and thermal Energies -2172.364523 Eh
Sum of electronic and thermal Enthalpies -2172.363579 Eh
Sum of electronic and thermal Free Energies -2172.447829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1931 -1.0847 -2.7221 3.6601

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.3567 -151.7204 -182.9308 -1.5081 -9.3016 1.4049

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