GENERAL INFO

Title: 000055955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 2 Br 1 Cl 2 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: -1647.60966785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5741 4.3655 -0.0014 4.4031

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3888 -107.1261 -114.7541 5.1764 -0.0081 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1647.60966871 Eh
Zero-point correction 0.089492 Eh
Thermal correction to Energy 0.102857 Eh
Thermal correction to Enthalpy 0.103801 Eh
Thermal correction to Gibbs Free Energy 0.047537 Eh
Sum of electronic and zero-point Energies -1647.520177 Eh
Sum of electronic and thermal Energies -1647.506812 Eh
Sum of electronic and thermal Enthalpies -1647.505868 Eh
Sum of electronic and thermal Free Energies -1647.562132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2422 4.3966 -0.0007 4.4032

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9768 -106.3803 -114.7542 10.7575 -0.0039 -0.0005

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