GENERAL INFO

Title: 000108855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85712
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: -383.102603855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2905 2.1183 -0.0133 3.1199

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6912 -58.9287 -63.9906 2.3559 0.0189 0.0141

JOB |

Energies

Energy Value Units
SCF Done: -383.102562225 Eh
Zero-point correction 0.107601 Eh
Thermal correction to Energy 0.116165 Eh
Thermal correction to Enthalpy 0.117109 Eh
Thermal correction to Gibbs Free Energy 0.072882 Eh
Sum of electronic and zero-point Energies -382.994961 Eh
Sum of electronic and thermal Energies -382.986398 Eh
Sum of electronic and thermal Enthalpies -382.985454 Eh
Sum of electronic and thermal Free Energies -383.029680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5464 1.8033 0.0163 3.1203

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9016 -57.8241 -63.9913 -0.6689 0.0374 -0.0155

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