GENERAL INFO

Title: 000289738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6Cl2N2O4
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: -1637.84493157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0007 -3.8173 3.8173

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8426 -105.3119 -106.1470 7.6914 -0.0014 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -1637.84494262 Eh
Zero-point correction 0.136569 Eh
Thermal correction to Energy 0.152655 Eh
Thermal correction to Enthalpy 0.153599 Eh
Thermal correction to Gibbs Free Energy 0.091438 Eh
Sum of electronic and zero-point Energies -1637.708373 Eh
Sum of electronic and thermal Energies -1637.692288 Eh
Sum of electronic and thermal Enthalpies -1637.691344 Eh
Sum of electronic and thermal Free Energies -1637.753505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0012 3.8172 3.8172

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1639 -104.9905 -106.7434 -7.3100 0.0061 -0.0024

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