GENERAL INFO

Title: 000284180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H7ClN2O4
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: -1330.59425708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4340 0.0040 0.0750 6.4344

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1473 -134.5990 -115.7389 1.1745 -3.8691 -0.8715

JOB |

Energies

Energy Value Units
SCF Done: -1330.59422523 Eh
Zero-point correction 0.170460 Eh
Thermal correction to Energy 0.186400 Eh
Thermal correction to Enthalpy 0.187344 Eh
Thermal correction to Gibbs Free Energy 0.124818 Eh
Sum of electronic and zero-point Energies -1330.423765 Eh
Sum of electronic and thermal Energies -1330.407825 Eh
Sum of electronic and thermal Enthalpies -1330.406881 Eh
Sum of electronic and thermal Free Energies -1330.469407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4340 -0.0271 0.0672 6.4344

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0000 -133.1575 -117.1814 -0.1577 4.1912 -5.0867

Report data Creative Commons License
This HTML file Creative Commons License