GENERAL INFO

Title: 000004477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 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: -1829.36524963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4258 0.9854 0.0483 4.5344

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8353 -140.7257 -136.0808 -0.7993 -0.3616 0.0933

JOB |

Energies

Energy Value Units
SCF Done: -1829.36521695 Eh
Zero-point correction 0.190586 Eh
Thermal correction to Energy 0.208689 Eh
Thermal correction to Enthalpy 0.209633 Eh
Thermal correction to Gibbs Free Energy 0.141621 Eh
Sum of electronic and zero-point Energies -1829.174631 Eh
Sum of electronic and thermal Energies -1829.156528 Eh
Sum of electronic and thermal Enthalpies -1829.155584 Eh
Sum of electronic and thermal Free Energies -1829.223596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4761 0.7241 0.0015 4.5343

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5352 -141.1608 -136.0738 0.8884 -0.0378 -0.0310

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