GENERAL INFO

Title: 000123050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 Br 1 F 1 N 1
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: -399.141782323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0514 2.3197 0.0005 3.8330

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1850 -55.4583 -65.2513 -4.8166 -0.0017 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -399.141768111 Eh
Zero-point correction 0.096806 Eh
Thermal correction to Energy 0.105137 Eh
Thermal correction to Enthalpy 0.106081 Eh
Thermal correction to Gibbs Free Energy 0.062792 Eh
Sum of electronic and zero-point Energies -399.044962 Eh
Sum of electronic and thermal Energies -399.036631 Eh
Sum of electronic and thermal Enthalpies -399.035687 Eh
Sum of electronic and thermal Free Energies -399.078976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2036 2.1046 0.0005 3.8331

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3110 -55.8739 -65.2510 -7.0490 -0.0023 0.0007

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