GENERAL INFO

Title: 000082119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 2 Br 3 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: -754.406566693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8294 4.1847 -0.0010 4.2661

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4134 -109.6639 -120.3124 4.6059 -0.0039 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -754.406569014 Eh
Zero-point correction 0.088256 Eh
Thermal correction to Energy 0.102176 Eh
Thermal correction to Enthalpy 0.103120 Eh
Thermal correction to Gibbs Free Energy 0.044316 Eh
Sum of electronic and zero-point Energies -754.318313 Eh
Sum of electronic and thermal Energies -754.304393 Eh
Sum of electronic and thermal Enthalpies -754.303449 Eh
Sum of electronic and thermal Free Energies -754.362253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9817 -4.1514 0.0001 4.2659

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2876 -106.4440 -120.3123 -8.9793 0.0000 -0.0007

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