GENERAL INFO

Title: 000055954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36796
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: -1647.60936512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5865 4.6048 -0.0016 4.6419

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8540 -106.8191 -114.7297 2.7176 -0.0079 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1647.60937938 Eh
Zero-point correction 0.089520 Eh
Thermal correction to Energy 0.102892 Eh
Thermal correction to Enthalpy 0.103836 Eh
Thermal correction to Gibbs Free Energy 0.047501 Eh
Sum of electronic and zero-point Energies -1647.519859 Eh
Sum of electronic and thermal Energies -1647.506488 Eh
Sum of electronic and thermal Enthalpies -1647.505543 Eh
Sum of electronic and thermal Free Energies -1647.561878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0981 -4.5097 0.0007 4.6415

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3099 -106.5270 -114.7297 -4.8348 0.0029 -0.0014

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