GENERAL INFO

Title: 000020906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 Br 2 F 3 N 1 O 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: -1068.60280561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5878 -0.0246 0.0706 0.5926

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0617 -144.7651 -149.4282 -20.0208 -0.5376 0.2891

JOB |

Energies

Energy Value Units
SCF Done: -1068.60283761 Eh
Zero-point correction 0.191268 Eh
Thermal correction to Energy 0.210301 Eh
Thermal correction to Enthalpy 0.211245 Eh
Thermal correction to Gibbs Free Energy 0.140348 Eh
Sum of electronic and zero-point Energies -1068.411570 Eh
Sum of electronic and thermal Energies -1068.392537 Eh
Sum of electronic and thermal Enthalpies -1068.391593 Eh
Sum of electronic and thermal Free Energies -1068.462490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5871 -0.0067 -0.0795 0.5925

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6845 -145.6965 -149.4257 20.6871 0.5523 0.2590

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