GENERAL INFO

Title: 000272690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H4Br2F4
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: -618.414394446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1361 0.2344 2.4131 2.6775

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4974 -77.9767 -83.2000 6.5799 0.2149 0.0667

JOB |

Energies

Energy Value Units
SCF Done: -618.414396979 Eh
Zero-point correction 0.082025 Eh
Thermal correction to Energy 0.094248 Eh
Thermal correction to Enthalpy 0.095193 Eh
Thermal correction to Gibbs Free Energy 0.039879 Eh
Sum of electronic and zero-point Energies -618.332372 Eh
Sum of electronic and thermal Energies -618.320149 Eh
Sum of electronic and thermal Enthalpies -618.319204 Eh
Sum of electronic and thermal Free Energies -618.374518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9517 -0.0296 -2.5023 2.6773

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8735 -78.0957 -83.0541 -7.1033 0.6400 -2.8170

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