GENERAL INFO

Title: 000055945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36812
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: -1214.72682933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3165 3.7387 -0.0032 3.9637

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3154 -81.2385 -94.9513 3.0616 -0.0083 -0.0063

JOB |

Energies

Energy Value Units
SCF Done: -1214.72683621 Eh
Zero-point correction 0.136469 Eh
Thermal correction to Energy 0.148752 Eh
Thermal correction to Enthalpy 0.149696 Eh
Thermal correction to Gibbs Free Energy 0.097406 Eh
Sum of electronic and zero-point Energies -1214.590367 Eh
Sum of electronic and thermal Energies -1214.578084 Eh
Sum of electronic and thermal Enthalpies -1214.577140 Eh
Sum of electronic and thermal Free Energies -1214.629430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1775 3.7849 0.0003 3.9638

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6126 -81.0292 -94.9515 -4.7631 -0.0014 -0.0002

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