GENERAL INFO

Title: 000198635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 Br 1 F 3 N 2
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: -768.123047232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5884 4.5434 0.0050 5.2290

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8184 -87.7796 -97.8724 -0.9838 0.0059 0.0070

JOB |

Energies

Energy Value Units
SCF Done: -768.123030168 Eh
Zero-point correction 0.136155 Eh
Thermal correction to Energy 0.148521 Eh
Thermal correction to Enthalpy 0.149466 Eh
Thermal correction to Gibbs Free Energy 0.096372 Eh
Sum of electronic and zero-point Energies -767.986875 Eh
Sum of electronic and thermal Energies -767.974509 Eh
Sum of electronic and thermal Enthalpies -767.973565 Eh
Sum of electronic and thermal Free Energies -768.026658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9762 4.8413 -0.0026 5.2291

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0500 -85.9637 -97.8724 -4.7201 0.0107 -0.0007

Report data Creative Commons License
This HTML file Creative Commons License