GENERAL INFO

Title: 000067968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40795
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: -383.108005741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0885 1.2513 1.4770 3.6450

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6967 -59.6857 -62.6573 0.3660 6.0383 1.9868

JOB |

Energies

Energy Value Units
SCF Done: -383.108062359 Eh
Zero-point correction 0.108822 Eh
Thermal correction to Energy 0.116901 Eh
Thermal correction to Enthalpy 0.117846 Eh
Thermal correction to Gibbs Free Energy 0.073892 Eh
Sum of electronic and zero-point Energies -382.999240 Eh
Sum of electronic and thermal Energies -382.991161 Eh
Sum of electronic and thermal Enthalpies -382.990217 Eh
Sum of electronic and thermal Free Energies -383.034170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0372 -1.6518 1.1540 3.6448

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2492 -60.1170 -60.4072 -1.4542 -4.6850 -1.2913

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