GENERAL INFO

Title: 000271251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7Br2NO
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: -655.508011608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8316 3.1397 -0.0020 3.2480

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9552 -118.8389 -121.1476 7.6470 0.0089 0.0036

JOB |

Energies

Energy Value Units
SCF Done: -655.507995900 Eh
Zero-point correction 0.162866 Eh
Thermal correction to Energy 0.177135 Eh
Thermal correction to Enthalpy 0.178079 Eh
Thermal correction to Gibbs Free Energy 0.120073 Eh
Sum of electronic and zero-point Energies -655.345130 Eh
Sum of electronic and thermal Energies -655.330861 Eh
Sum of electronic and thermal Enthalpies -655.329917 Eh
Sum of electronic and thermal Free Energies -655.387923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4769 -2.8941 -0.0020 3.2492

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4238 -112.8519 -121.1477 15.8420 -0.0062 -0.0043

Report data Creative Commons License
This HTML file Creative Commons License