GENERAL INFO

Title: 000197787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120654
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: -754.414472964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1880 2.4855 0.3434 3.3291

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0182 -114.2235 -119.9518 6.2962 0.8567 0.5974

JOB |

Energies

Energy Value Units
SCF Done: -754.414460786 Eh
Zero-point correction 0.088577 Eh
Thermal correction to Energy 0.102489 Eh
Thermal correction to Enthalpy 0.103433 Eh
Thermal correction to Gibbs Free Energy 0.044486 Eh
Sum of electronic and zero-point Energies -754.325884 Eh
Sum of electronic and thermal Energies -754.311972 Eh
Sum of electronic and thermal Enthalpies -754.311028 Eh
Sum of electronic and thermal Free Energies -754.369974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8205 -1.7686 -0.0138 3.3292

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2635 -110.7507 -120.0102 -3.7287 -0.0422 0.0311

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