GENERAL INFO

Title: 000272692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H4Br2ClF3
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: -978.625716586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3534 -1.7350 2.9236 3.6591

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4545 -86.5980 -87.4852 -1.6386 0.2814 -1.6504

JOB |

Energies

Energy Value Units
SCF Done: -978.625690199 Eh
Zero-point correction 0.080788 Eh
Thermal correction to Energy 0.093265 Eh
Thermal correction to Enthalpy 0.094209 Eh
Thermal correction to Gibbs Free Energy 0.038958 Eh
Sum of electronic and zero-point Energies -978.544903 Eh
Sum of electronic and thermal Energies -978.532426 Eh
Sum of electronic and thermal Enthalpies -978.531481 Eh
Sum of electronic and thermal Free Energies -978.586732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1484 -2.0092 -3.0543 3.6589

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4377 -86.8643 -88.3748 -0.9224 -1.6028 0.8712

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