GENERAL INFO

Title: 000014082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 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: -343.848104804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1219 2.0061 -0.0004 2.0099

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6657 -49.1784 -57.9278 -2.4133 0.0004 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -343.848121442 Eh
Zero-point correction 0.080351 Eh
Thermal correction to Energy 0.087086 Eh
Thermal correction to Enthalpy 0.088030 Eh
Thermal correction to Gibbs Free Energy 0.047932 Eh
Sum of electronic and zero-point Energies -343.767771 Eh
Sum of electronic and thermal Energies -343.761036 Eh
Sum of electronic and thermal Enthalpies -343.760092 Eh
Sum of electronic and thermal Free Energies -343.800190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5144 1.9426 0.0004 2.0096

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3934 -49.9018 -57.9279 5.8482 0.0010 0.0015

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