GENERAL INFO

Title: 000179064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 Br 1 F 2 N 3 O 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: -875.459221349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4778 0.0635 -3.3059 3.3408

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0209 -111.0277 -112.0798 -11.7325 13.5881 3.8252

JOB |

Energies

Energy Value Units
SCF Done: -875.459219025 Eh
Zero-point correction 0.175284 Eh
Thermal correction to Energy 0.192002 Eh
Thermal correction to Enthalpy 0.192947 Eh
Thermal correction to Gibbs Free Energy 0.127642 Eh
Sum of electronic and zero-point Energies -875.283935 Eh
Sum of electronic and thermal Energies -875.267217 Eh
Sum of electronic and thermal Enthalpies -875.266272 Eh
Sum of electronic and thermal Free Energies -875.331577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5187 -1.3571 -3.0083 3.3408

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3886 -112.1337 -109.2385 -16.2597 -7.3247 -1.7706

Report data Creative Commons License
This HTML file Creative Commons License