GENERAL INFO

Title: 000136299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 Br 2 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: -395.880559409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3230 -3.0843 0.0000 3.3560

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8191 -71.8429 -80.2364 2.6746 -0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -395.880561107 Eh
Zero-point correction 0.098447 Eh
Thermal correction to Energy 0.108027 Eh
Thermal correction to Enthalpy 0.108971 Eh
Thermal correction to Gibbs Free Energy 0.060010 Eh
Sum of electronic and zero-point Energies -395.782114 Eh
Sum of electronic and thermal Energies -395.772534 Eh
Sum of electronic and thermal Enthalpies -395.771590 Eh
Sum of electronic and thermal Free Energies -395.820551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6017 -0.0001 2.9491 3.3560

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3019 -80.2365 -71.5719 -0.0003 7.1444 -0.0003

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