GENERAL INFO

Title: 000292004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H4BrFN2O2
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: -603.449955803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9414 2.9366 -0.0002 4.1564

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5765 -73.2414 -78.4322 -0.3207 -0.0015 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -603.449925709 Eh
Zero-point correction 0.098537 Eh
Thermal correction to Energy 0.108989 Eh
Thermal correction to Enthalpy 0.109933 Eh
Thermal correction to Gibbs Free Energy 0.061141 Eh
Sum of electronic and zero-point Energies -603.351388 Eh
Sum of electronic and thermal Energies -603.340937 Eh
Sum of electronic and thermal Enthalpies -603.339992 Eh
Sum of electronic and thermal Free Energies -603.388785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1196 -0.5520 -0.0002 4.1565

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0240 -78.7325 -78.4324 6.2439 0.0010 0.0003

Report data Creative Commons License
This HTML file Creative Commons License