GENERAL INFO

Title: 000093899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 Br 1 F 3 N 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: -636.734170170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4088 -2.7123 -0.0024 6.0508

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6903 -70.3281 -82.7168 5.3278 0.0030 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -636.734180401 Eh
Zero-point correction 0.108543 Eh
Thermal correction to Energy 0.118812 Eh
Thermal correction to Enthalpy 0.119756 Eh
Thermal correction to Gibbs Free Energy 0.071735 Eh
Sum of electronic and zero-point Energies -636.625637 Eh
Sum of electronic and thermal Energies -636.615368 Eh
Sum of electronic and thermal Enthalpies -636.614424 Eh
Sum of electronic and thermal Free Energies -636.662445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4368 4.1144 -0.0002 6.0509

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7331 -64.7269 -82.7167 -2.7517 0.0011 -0.0003

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