GENERAL INFO

Title: 000145492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Br 1 F 3 N 2 O 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: -841.039568718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1412 4.3625 0.0079 4.8596

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6310 -96.0232 -95.8556 10.6136 0.0184 0.0028

JOB |

Energies

Energy Value Units
SCF Done: -841.039571410 Eh
Zero-point correction 0.110190 Eh
Thermal correction to Energy 0.123681 Eh
Thermal correction to Enthalpy 0.124625 Eh
Thermal correction to Gibbs Free Energy 0.067048 Eh
Sum of electronic and zero-point Energies -840.929382 Eh
Sum of electronic and thermal Energies -840.915890 Eh
Sum of electronic and thermal Enthalpies -840.914946 Eh
Sum of electronic and thermal Free Energies -840.972524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5631 -1.6735 -0.0049 4.8603

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6042 -110.7152 -95.8547 -0.3886 -0.0078 -0.0142

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