GENERAL INFO

Title: 000262406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7BrN2O3
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: -771.031211909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3033 -0.5803 0.4310 2.4141

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8463 -107.6524 -108.0837 1.1086 -0.7788 -0.5900

JOB |

Energies

Energy Value Units
SCF Done: -771.031254945 Eh
Zero-point correction 0.164070 Eh
Thermal correction to Energy 0.178227 Eh
Thermal correction to Enthalpy 0.179171 Eh
Thermal correction to Gibbs Free Energy 0.120705 Eh
Sum of electronic and zero-point Energies -770.867185 Eh
Sum of electronic and thermal Energies -770.853028 Eh
Sum of electronic and thermal Enthalpies -770.852084 Eh
Sum of electronic and thermal Free Energies -770.910550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3228 0.6556 0.0041 2.4136

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8029 -107.2045 -108.4948 -1.1677 -0.0221 0.0270

Report data Creative Commons License
This HTML file Creative Commons License