GENERAL INFO

Title: 000136292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Br 1 F 1 O 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: -458.226417496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0596 -3.1653 0.0000 3.7763

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0011 -60.0560 -69.3022 7.5262 -0.0001 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -458.226408595 Eh
Zero-point correction 0.111720 Eh
Thermal correction to Energy 0.121185 Eh
Thermal correction to Enthalpy 0.122129 Eh
Thermal correction to Gibbs Free Energy 0.075798 Eh
Sum of electronic and zero-point Energies -458.114689 Eh
Sum of electronic and thermal Energies -458.105223 Eh
Sum of electronic and thermal Enthalpies -458.104279 Eh
Sum of electronic and thermal Free Energies -458.150611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2306 3.7695 0.0000 3.7765

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4283 -52.5139 -69.3021 3.7659 0.0006 0.0005

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