GENERAL INFO

Title: 000014472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 Br 3 F 1 N 1 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: -500.061069175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9771 -0.6105 0.0335 2.0695

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5054 -86.2294 -98.7234 0.9427 2.8158 0.3100

JOB |

Energies

Energy Value Units
SCF Done: -500.060985672 Eh
Zero-point correction 0.093905 Eh
Thermal correction to Energy 0.107640 Eh
Thermal correction to Enthalpy 0.108584 Eh
Thermal correction to Gibbs Free Energy 0.049204 Eh
Sum of electronic and zero-point Energies -499.967080 Eh
Sum of electronic and thermal Energies -499.953346 Eh
Sum of electronic and thermal Enthalpies -499.952402 Eh
Sum of electronic and thermal Free Energies -500.011781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8483 0.0078 0.9337 2.0708

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5809 -98.8717 -85.7093 2.0152 0.3740 0.5022

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