GENERAL INFO

Title: 000056030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Cl 2 N 2 O 4
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: -1637.86926154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1776 5.1586 -0.0046 6.0588

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2086 -121.0074 -104.6451 -12.8272 -0.0270 0.0034

JOB |

Energies

Energy Value Units
SCF Done: -1637.86922927 Eh
Zero-point correction 0.138634 Eh
Thermal correction to Energy 0.153625 Eh
Thermal correction to Enthalpy 0.154569 Eh
Thermal correction to Gibbs Free Energy 0.094410 Eh
Sum of electronic and zero-point Energies -1637.730595 Eh
Sum of electronic and thermal Energies -1637.715604 Eh
Sum of electronic and thermal Enthalpies -1637.714660 Eh
Sum of electronic and thermal Free Energies -1637.774819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5975 -5.4737 0.0031 6.0587

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0229 -120.1195 -104.6449 16.9425 0.0346 -0.0189

Report data Creative Commons License
This HTML file Creative Commons License