GENERAL INFO

Title: 000005278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 Br 1 F 1 N 2 O 3
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: -1102.07549640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6842 -0.9107 0.0780 4.7725

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0627 -139.5913 -148.3854 -2.9884 -6.5992 -1.1875

JOB |

Energies

Energy Value Units
SCF Done: -1102.07548357 Eh
Zero-point correction 0.255607 Eh
Thermal correction to Energy 0.276410 Eh
Thermal correction to Enthalpy 0.277354 Eh
Thermal correction to Gibbs Free Energy 0.201101 Eh
Sum of electronic and zero-point Energies -1101.819876 Eh
Sum of electronic and thermal Energies -1101.799074 Eh
Sum of electronic and thermal Enthalpies -1101.798130 Eh
Sum of electronic and thermal Free Energies -1101.874383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6721 0.8684 -0.4437 4.7728

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5451 -139.9813 -146.6236 -3.7220 7.6362 1.4838

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