GENERAL INFO

Title: 000282614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6ClF3N2O
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: -1251.84607640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8644 3.4679 -0.0047 6.8131

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4415 -94.7158 -96.3960 -9.5332 -0.0069 0.0048

JOB |

Energies

Energy Value Units
SCF Done: -1251.84605798 Eh
Zero-point correction 0.135451 Eh
Thermal correction to Energy 0.149501 Eh
Thermal correction to Enthalpy 0.150445 Eh
Thermal correction to Gibbs Free Energy 0.092576 Eh
Sum of electronic and zero-point Energies -1251.710607 Eh
Sum of electronic and thermal Energies -1251.696557 Eh
Sum of electronic and thermal Enthalpies -1251.695613 Eh
Sum of electronic and thermal Free Energies -1251.753482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3503 2.4686 -0.0013 6.8132

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1096 -91.6904 -96.3964 -13.7918 -0.0022 0.0015

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