GENERAL INFO

Title: 000197933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 Cl 1 F 3 N 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: -1214.72474613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5855 4.5101 0.0068 5.1986

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2580 -85.4787 -94.9340 -1.6683 0.0107 0.0077

JOB |

Energies

Energy Value Units
SCF Done: -1214.72475825 Eh
Zero-point correction 0.136611 Eh
Thermal correction to Energy 0.148793 Eh
Thermal correction to Enthalpy 0.149738 Eh
Thermal correction to Gibbs Free Energy 0.097734 Eh
Sum of electronic and zero-point Energies -1214.588147 Eh
Sum of electronic and thermal Energies -1214.575965 Eh
Sum of electronic and thermal Enthalpies -1214.575021 Eh
Sum of electronic and thermal Free Energies -1214.627024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3297 4.6472 -0.0041 5.1985

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4423 -84.6679 -94.9340 -0.1533 0.0148 -0.0020

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