GENERAL INFO

Title: 000222138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H2BrF3I2
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: -603.065452171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5552 -0.5370 0.0022 2.6111

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2888 -103.9374 -115.0965 -0.1306 -0.0013 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -603.065502353 Eh
Zero-point correction 0.070520 Eh
Thermal correction to Energy 0.083615 Eh
Thermal correction to Enthalpy 0.084559 Eh
Thermal correction to Gibbs Free Energy 0.026370 Eh
Sum of electronic and zero-point Energies -602.994983 Eh
Sum of electronic and thermal Energies -602.981887 Eh
Sum of electronic and thermal Enthalpies -602.980943 Eh
Sum of electronic and thermal Free Energies -603.039132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4711 -2.5693 -0.0001 2.6122

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5330 -115.8267 -115.0981 1.8649 0.0004 -0.0009

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