GENERAL INFO

Title: 000222139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130155
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: -603.068239829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4043 -1.1639 -0.0023 2.6712

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8500 -103.9444 -115.0688 0.7047 -0.0014 0.0029

JOB |

Energies

Energy Value Units
SCF Done: -603.068281099 Eh
Zero-point correction 0.070627 Eh
Thermal correction to Energy 0.083740 Eh
Thermal correction to Enthalpy 0.084685 Eh
Thermal correction to Gibbs Free Energy 0.026137 Eh
Sum of electronic and zero-point Energies -602.997654 Eh
Sum of electronic and thermal Energies -602.984541 Eh
Sum of electronic and thermal Enthalpies -602.983596 Eh
Sum of electronic and thermal Free Energies -603.042144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9135 -1.8643 0.0000 2.6715

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0690 -108.1609 -115.0687 -5.9576 0.0002 0.0002

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