GENERAL INFO

Title: 000219921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H6Cl2N2O7
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: -2053.46752409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0327 6.1497 -0.7633 6.1970

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2632 -161.5617 -152.2013 0.0249 -0.5803 -3.5499

JOB |

Energies

Energy Value Units
SCF Done: -2053.46754678 Eh
Zero-point correction 0.177565 Eh
Thermal correction to Energy 0.198708 Eh
Thermal correction to Enthalpy 0.199652 Eh
Thermal correction to Gibbs Free Energy 0.123091 Eh
Sum of electronic and zero-point Energies -2053.289982 Eh
Sum of electronic and thermal Energies -2053.268839 Eh
Sum of electronic and thermal Enthalpies -2053.267894 Eh
Sum of electronic and thermal Free Energies -2053.344456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0157 -6.1900 -0.2917 6.1969

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2863 -164.1305 -152.7845 -0.0183 0.3184 4.0091

Report data Creative Commons License
This HTML file Creative Commons License