GENERAL INFO

Title: 000183561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 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: -921.509703410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5284 4.2218 -0.0047 6.1911

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7958 -134.9828 -112.5264 13.0743 0.0048 -0.0033

JOB |

Energies

Energy Value Units
SCF Done: -921.509750190 Eh
Zero-point correction 0.179012 Eh
Thermal correction to Energy 0.194323 Eh
Thermal correction to Enthalpy 0.195267 Eh
Thermal correction to Gibbs Free Energy 0.134666 Eh
Sum of electronic and zero-point Energies -921.330738 Eh
Sum of electronic and thermal Energies -921.315427 Eh
Sum of electronic and thermal Enthalpies -921.314483 Eh
Sum of electronic and thermal Free Energies -921.375084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1320 -3.4642 -0.0025 6.1918

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1281 -137.0283 -112.5249 12.1885 -0.0079 0.0229

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