GENERAL INFO

Title: 000131245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 Cl 2 N 1 O 5
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: -1811.21510441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5263 1.7465 -0.1759 3.0763

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5328 -130.9384 -126.8807 -0.0769 -0.8460 -0.1070

JOB |

Energies

Energy Value Units
SCF Done: -1811.21513347 Eh
Zero-point correction 0.171133 Eh
Thermal correction to Energy 0.189353 Eh
Thermal correction to Enthalpy 0.190297 Eh
Thermal correction to Gibbs Free Energy 0.121715 Eh
Sum of electronic and zero-point Energies -1811.044001 Eh
Sum of electronic and thermal Energies -1811.025781 Eh
Sum of electronic and thermal Enthalpies -1811.024837 Eh
Sum of electronic and thermal Free Energies -1811.093419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9334 0.9247 0.0105 3.0757

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5760 -128.8552 -126.9462 -3.4985 0.0094 -0.0737

Report data Creative Commons License
This HTML file Creative Commons License