GENERAL INFO

Title: 000038246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25027
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: -1188.23894932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6301 3.2231 -0.0023 3.2842

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4122 -93.1904 -103.2453 5.4844 -0.0095 -0.0050

JOB |

Energies

Energy Value Units
SCF Done: -1188.23895766 Eh
Zero-point correction 0.099085 Eh
Thermal correction to Energy 0.111127 Eh
Thermal correction to Enthalpy 0.112071 Eh
Thermal correction to Gibbs Free Energy 0.059035 Eh
Sum of electronic and zero-point Energies -1188.139872 Eh
Sum of electronic and thermal Energies -1188.127830 Eh
Sum of electronic and thermal Enthalpies -1188.126886 Eh
Sum of electronic and thermal Free Energies -1188.179923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3346 3.2673 -0.0001 3.2843

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8868 -93.6769 -103.2454 -10.8242 -0.0003 0.0000

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