GENERAL INFO

Title: 000100324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Br 2 N 1 O 3
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: -615.476302853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2959 3.4531 -3.0008 5.6384

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9803 -99.2364 -104.2587 0.1536 -14.3368 4.2147

JOB |

Energies

Energy Value Units
SCF Done: -615.476286126 Eh
Zero-point correction 0.138962 Eh
Thermal correction to Energy 0.153260 Eh
Thermal correction to Enthalpy 0.154204 Eh
Thermal correction to Gibbs Free Energy 0.095089 Eh
Sum of electronic and zero-point Energies -615.337324 Eh
Sum of electronic and thermal Energies -615.323026 Eh
Sum of electronic and thermal Enthalpies -615.322082 Eh
Sum of electronic and thermal Free Energies -615.381197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5611 -2.6931 4.7010 5.6382

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9674 -100.4401 -100.2073 8.0258 14.1923 -3.3975

Report data Creative Commons License
This HTML file Creative Commons License