GENERAL INFO

Title: 000108856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85711
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: -383.102277648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0839 2.4893 0.0000 3.2464

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2467 -57.6947 -64.0192 3.4964 -0.0016 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -383.102305326 Eh
Zero-point correction 0.107721 Eh
Thermal correction to Energy 0.116137 Eh
Thermal correction to Enthalpy 0.117081 Eh
Thermal correction to Gibbs Free Energy 0.073456 Eh
Sum of electronic and zero-point Energies -382.994585 Eh
Sum of electronic and thermal Energies -382.986168 Eh
Sum of electronic and thermal Enthalpies -382.985224 Eh
Sum of electronic and thermal Free Energies -383.028849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3120 2.2791 0.0001 3.2464

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3695 -58.7737 -64.0194 -1.5333 0.0002 -0.0001

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