GENERAL INFO

Title: 000275206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H7ClN2O5
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: -1405.74663726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0765 4.9133 1.5413 6.5677

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7690 -130.7386 -119.6481 -10.9998 -6.5777 4.1445

JOB |

Energies

Energy Value Units
SCF Done: -1405.74659979 Eh
Zero-point correction 0.174315 Eh
Thermal correction to Energy 0.191176 Eh
Thermal correction to Enthalpy 0.192121 Eh
Thermal correction to Gibbs Free Energy 0.126639 Eh
Sum of electronic and zero-point Energies -1405.572285 Eh
Sum of electronic and thermal Energies -1405.555423 Eh
Sum of electronic and thermal Enthalpies -1405.554479 Eh
Sum of electronic and thermal Free Energies -1405.619960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7388 4.2817 -3.2901 6.5678

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3794 -131.7760 -119.0307 5.5464 -12.0944 0.7827

Report data Creative Commons License
This HTML file Creative Commons License