GENERAL INFO

Title: 000026597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 7 Cl 2 F 3 N 2 O 2
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: -2053.89950210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4496 -4.1430 0.0020 5.3911

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1000 -172.1433 -141.8553 -11.4200 0.0020 0.0122

JOB |

Energies

Energy Value Units
SCF Done: -2053.89948397 Eh
Zero-point correction 0.190950 Eh
Thermal correction to Energy 0.210599 Eh
Thermal correction to Enthalpy 0.211543 Eh
Thermal correction to Gibbs Free Energy 0.139484 Eh
Sum of electronic and zero-point Energies -2053.708534 Eh
Sum of electronic and thermal Energies -2053.688885 Eh
Sum of electronic and thermal Enthalpies -2053.687941 Eh
Sum of electronic and thermal Free Energies -2053.760000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2925 -4.8788 -0.0001 5.3905

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1501 -165.4583 -141.8568 20.7195 -0.0051 0.0059

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