GENERAL INFO

Title: 000243305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H6Cl2N2O5
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: -1865.11053631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5221 2.0288 -2.1458 5.4009

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0797 -152.5559 -128.2652 0.0628 -4.8633 1.7291

JOB |

Energies

Energy Value Units
SCF Done: -1865.11053306 Eh
Zero-point correction 0.164131 Eh
Thermal correction to Energy 0.182461 Eh
Thermal correction to Enthalpy 0.183406 Eh
Thermal correction to Gibbs Free Energy 0.113734 Eh
Sum of electronic and zero-point Energies -1864.946402 Eh
Sum of electronic and thermal Energies -1864.928072 Eh
Sum of electronic and thermal Enthalpies -1864.927127 Eh
Sum of electronic and thermal Free Energies -1864.996799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6759 -0.8577 -2.5640 5.4013

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0711 -151.3342 -129.5247 -0.3114 1.9305 -6.9750

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