GENERAL INFO

Title: 000175845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 5 Cl 2 F 3 N 4 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: -1971.71411880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3451 -0.2968 -1.6024 4.6406

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.7915 -128.5438 -131.3554 0.7243 3.1021 1.1464

JOB |

Energies

Energy Value Units
SCF Done: -1971.71413572 Eh
Zero-point correction 0.149978 Eh
Thermal correction to Energy 0.168901 Eh
Thermal correction to Enthalpy 0.169845 Eh
Thermal correction to Gibbs Free Energy 0.099377 Eh
Sum of electronic and zero-point Energies -1971.564158 Eh
Sum of electronic and thermal Energies -1971.545235 Eh
Sum of electronic and thermal Enthalpies -1971.544291 Eh
Sum of electronic and thermal Free Energies -1971.614759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3284 -0.6796 1.5308 4.6412

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.6605 -128.1534 -131.7185 -0.6679 2.3941 -0.5292

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