GENERAL INFO

Title: 000070508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -496.301185659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3843 -3.7129 -0.0014 3.9626

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8632 -69.3784 -73.5051 -9.2310 -0.0009 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -496.301189900 Eh
Zero-point correction 0.116653 Eh
Thermal correction to Energy 0.127048 Eh
Thermal correction to Enthalpy 0.127993 Eh
Thermal correction to Gibbs Free Energy 0.079092 Eh
Sum of electronic and zero-point Energies -496.184537 Eh
Sum of electronic and thermal Energies -496.174142 Eh
Sum of electronic and thermal Enthalpies -496.173197 Eh
Sum of electronic and thermal Free Energies -496.222097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4809 3.0898 0.0014 3.9626

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3840 -74.0093 -73.5045 13.4781 0.0025 0.0009

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