GENERAL INFO

Title: 000171040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Br 1 F 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: -383.105771995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2864 1.9349 0.0250 2.3237

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8116 -57.8565 -63.9810 -3.3548 -0.0369 0.0768

JOB |

Energies

Energy Value Units
SCF Done: -383.105789732 Eh
Zero-point correction 0.107497 Eh
Thermal correction to Energy 0.116075 Eh
Thermal correction to Enthalpy 0.117020 Eh
Thermal correction to Gibbs Free Energy 0.072677 Eh
Sum of electronic and zero-point Energies -382.998293 Eh
Sum of electronic and thermal Energies -382.989714 Eh
Sum of electronic and thermal Enthalpies -382.988770 Eh
Sum of electronic and thermal Free Energies -383.033113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4133 -1.8444 0.0019 2.3236

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5799 -58.1170 -63.9819 5.4710 -0.0068 -0.0023

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