GENERAL INFO

Title: 000291797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7BrClNO3
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: -1138.22458631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5589 -0.8074 -0.0002 0.9820

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7720 -112.4558 -110.9654 2.7884 0.0014 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1138.22456334 Eh
Zero-point correction 0.151722 Eh
Thermal correction to Energy 0.167095 Eh
Thermal correction to Enthalpy 0.168039 Eh
Thermal correction to Gibbs Free Energy 0.105944 Eh
Sum of electronic and zero-point Energies -1138.072841 Eh
Sum of electronic and thermal Energies -1138.057469 Eh
Sum of electronic and thermal Enthalpies -1138.056524 Eh
Sum of electronic and thermal Free Energies -1138.118619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5914 0.7840 -0.0002 0.9820

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7158 -112.3578 -110.9648 2.4461 -0.0011 -0.0006

Report data Creative Commons License
This HTML file Creative Commons License