GENERAL INFO

Title: 000096743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64028
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: -383.105737375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5686 -0.4920 0.0000 0.7519

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0769 -52.9280 -64.0225 3.9935 -0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -383.105693630 Eh
Zero-point correction 0.107572 Eh
Thermal correction to Energy 0.116012 Eh
Thermal correction to Enthalpy 0.116957 Eh
Thermal correction to Gibbs Free Energy 0.073194 Eh
Sum of electronic and zero-point Energies -382.998122 Eh
Sum of electronic and thermal Energies -382.989681 Eh
Sum of electronic and thermal Enthalpies -382.988737 Eh
Sum of electronic and thermal Free Energies -383.032500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4767 0.5816 0.0000 0.7520

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8379 -51.9357 -64.0224 0.7518 0.0001 -0.0001

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