GENERAL INFO

Title: 000239341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6BrNO4
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: -676.592763296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8077 2.8178 -0.0011 5.5726

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6791 -98.6314 -88.5405 4.0747 -0.0071 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -676.592720698 Eh
Zero-point correction 0.130580 Eh
Thermal correction to Energy 0.144051 Eh
Thermal correction to Enthalpy 0.144995 Eh
Thermal correction to Gibbs Free Energy 0.087120 Eh
Sum of electronic and zero-point Energies -676.462140 Eh
Sum of electronic and thermal Energies -676.448670 Eh
Sum of electronic and thermal Enthalpies -676.447725 Eh
Sum of electronic and thermal Free Energies -676.505601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5503 -4.9551 -0.0011 5.5729

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1228 -104.7837 -88.5397 -5.0441 0.0050 -0.0047

Report data Creative Commons License
This HTML file Creative Commons License