GENERAL INFO

Title: 000269035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H5BrFNO3
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: -890.883399366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1580 4.7814 0.3612 6.3468

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1123 -113.6423 -117.9988 0.8607 1.4412 -1.8092

JOB |

Energies

Energy Value Units
SCF Done: -890.883348074 Eh
Zero-point correction 0.148555 Eh
Thermal correction to Energy 0.163596 Eh
Thermal correction to Enthalpy 0.164541 Eh
Thermal correction to Gibbs Free Energy 0.104504 Eh
Sum of electronic and zero-point Energies -890.734793 Eh
Sum of electronic and thermal Energies -890.719752 Eh
Sum of electronic and thermal Enthalpies -890.718808 Eh
Sum of electronic and thermal Free Energies -890.778844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2841 -5.4300 -0.0885 6.3465

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0255 -118.2643 -117.5538 -1.1983 -1.4216 1.8385

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