GENERAL INFO

Title: 000283842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H4BrF6NO
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: -1086.66940499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9313 0.6847 0.0057 3.0102

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2185 -114.3170 -112.6863 5.9721 -0.0103 0.0127

JOB |

Energies

Energy Value Units
SCF Done: -1086.66932748 Eh
Zero-point correction 0.120961 Eh
Thermal correction to Energy 0.136835 Eh
Thermal correction to Enthalpy 0.137780 Eh
Thermal correction to Gibbs Free Energy 0.074785 Eh
Sum of electronic and zero-point Energies -1086.548366 Eh
Sum of electronic and thermal Energies -1086.532492 Eh
Sum of electronic and thermal Enthalpies -1086.531548 Eh
Sum of electronic and thermal Free Energies -1086.594543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0041 -0.1843 -0.0047 3.0098

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7531 -116.4283 -112.6838 -5.9097 0.0113 0.0130

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