GENERAL INFO

Title: 000299998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H3Br4NO3
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: -639.857185274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3879 1.6833 -2.0700 3.0074

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1198 -125.5819 -132.3282 -3.9189 3.8652 9.6962

JOB |

Energies

Energy Value Units
SCF Done: -639.857184571 Eh
Zero-point correction 0.096578 Eh
Thermal correction to Energy 0.113671 Eh
Thermal correction to Enthalpy 0.114615 Eh
Thermal correction to Gibbs Free Energy 0.047212 Eh
Sum of electronic and zero-point Energies -639.760606 Eh
Sum of electronic and thermal Energies -639.743514 Eh
Sum of electronic and thermal Enthalpies -639.742570 Eh
Sum of electronic and thermal Free Energies -639.809972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7121 1.3758 -2.0544 3.0075

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1636 -111.3839 -133.4357 5.9765 9.2799 -5.8219

Report data Creative Commons License
This HTML file Creative Commons License