GENERAL INFO

Title: 000055964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 1 Br 1 Cl 2 F 4 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: -1746.76392634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3188 3.6192 -0.0009 3.6332

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4541 -115.1394 -118.1018 2.2772 -0.0093 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1746.76389437 Eh
Zero-point correction 0.081395 Eh
Thermal correction to Energy 0.095778 Eh
Thermal correction to Enthalpy 0.096723 Eh
Thermal correction to Gibbs Free Energy 0.038119 Eh
Sum of electronic and zero-point Energies -1746.682499 Eh
Sum of electronic and thermal Energies -1746.668116 Eh
Sum of electronic and thermal Enthalpies -1746.667172 Eh
Sum of electronic and thermal Free Energies -1746.725776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0350 -3.4830 0.0004 3.6335

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7509 -117.3440 -118.1009 -0.9162 0.0022 -0.0010

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