GENERAL INFO

Title: 000055942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 3 Br 1 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: -1188.24162049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7235 3.6725 -0.0017 4.0568

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8867 -95.0418 -103.1765 5.4595 -0.0057 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1188.24165525 Eh
Zero-point correction 0.099101 Eh
Thermal correction to Energy 0.111170 Eh
Thermal correction to Enthalpy 0.112114 Eh
Thermal correction to Gibbs Free Energy 0.058982 Eh
Sum of electronic and zero-point Energies -1188.142554 Eh
Sum of electronic and thermal Energies -1188.130486 Eh
Sum of electronic and thermal Enthalpies -1188.129542 Eh
Sum of electronic and thermal Free Energies -1188.182673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3375 -3.8306 -0.0002 4.0574

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0379 -92.9004 -103.1764 -8.4199 0.0001 -0.0003

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