GENERAL INFO

Title: 000104543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 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: -574.573107586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8301 1.5321 0.0005 2.3868

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5314 -88.6479 -86.0117 -0.2661 0.0000 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -574.573123739 Eh
Zero-point correction 0.159209 Eh
Thermal correction to Energy 0.170066 Eh
Thermal correction to Enthalpy 0.171010 Eh
Thermal correction to Gibbs Free Energy 0.120928 Eh
Sum of electronic and zero-point Energies -574.413914 Eh
Sum of electronic and thermal Energies -574.403058 Eh
Sum of electronic and thermal Enthalpies -574.402114 Eh
Sum of electronic and thermal Free Energies -574.452196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8697 -1.4831 0.0001 2.3865

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0440 -86.8514 -86.0118 -1.6179 0.0001 0.0016

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