GENERAL INFO

Title: 000222137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130157
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: -603.068969079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1858 -0.2624 0.0006 2.2015

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4064 -104.8877 -115.1371 -2.0611 -0.0069 -0.0065

JOB |

Energies

Energy Value Units
SCF Done: -603.068896866 Eh
Zero-point correction 0.070378 Eh
Thermal correction to Energy 0.082718 Eh
Thermal correction to Enthalpy 0.083662 Eh
Thermal correction to Gibbs Free Energy 0.027386 Eh
Sum of electronic and zero-point Energies -602.998519 Eh
Sum of electronic and thermal Energies -602.986179 Eh
Sum of electronic and thermal Enthalpies -602.985235 Eh
Sum of electronic and thermal Free Energies -603.041510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1992 0.1101 -0.0022 2.2020

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2971 -105.8118 -115.1374 3.5275 -0.0096 0.0013

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