GENERAL INFO

Title: 000281692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9Br2NO2
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: -579.609334706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2030 0.0219 -0.0140 3.2031

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9095 -97.5707 -102.9198 8.7398 0.9472 0.8081

JOB |

Energies

Energy Value Units
SCF Done: -579.609391154 Eh
Zero-point correction 0.163467 Eh
Thermal correction to Energy 0.177617 Eh
Thermal correction to Enthalpy 0.178561 Eh
Thermal correction to Gibbs Free Energy 0.120099 Eh
Sum of electronic and zero-point Energies -579.445924 Eh
Sum of electronic and thermal Energies -579.431774 Eh
Sum of electronic and thermal Enthalpies -579.430830 Eh
Sum of electronic and thermal Free Energies -579.489292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1960 0.2140 0.0102 3.2032

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6984 -98.1519 -103.0362 -5.7998 0.0184 0.0268

Report data Creative Commons License
This HTML file Creative Commons License