GENERAL INFO

Title: 000222591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9BrN2O
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: -583.824301249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3897 -0.9614 0.0435 2.5762

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1639 -96.1516 -91.3455 -24.8172 7.4441 -1.4069

JOB |

Energies

Energy Value Units
SCF Done: -583.824324392 Eh
Zero-point correction 0.168158 Eh
Thermal correction to Energy 0.182210 Eh
Thermal correction to Enthalpy 0.183155 Eh
Thermal correction to Gibbs Free Energy 0.124187 Eh
Sum of electronic and zero-point Energies -583.656166 Eh
Sum of electronic and thermal Energies -583.642114 Eh
Sum of electronic and thermal Enthalpies -583.641170 Eh
Sum of electronic and thermal Free Energies -583.700138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4485 -0.7992 0.0353 2.5759

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9216 -90.9441 -92.5470 24.1674 -0.1275 -0.0183

Report data Creative Commons License
This HTML file Creative Commons License