GENERAL INFO

Title: 000122361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91994
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: -1829.34717567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6987 -5.3368 0.1156 6.4943

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.1428 -124.7040 -137.6434 20.7801 0.8867 1.7762

JOB |

Energies

Energy Value Units
SCF Done: -1829.34716941 Eh
Zero-point correction 0.190038 Eh
Thermal correction to Energy 0.208241 Eh
Thermal correction to Enthalpy 0.209185 Eh
Thermal correction to Gibbs Free Energy 0.140589 Eh
Sum of electronic and zero-point Energies -1829.157132 Eh
Sum of electronic and thermal Energies -1829.138928 Eh
Sum of electronic and thermal Enthalpies -1829.137984 Eh
Sum of electronic and thermal Free Energies -1829.206580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8121 5.2573 -0.0586 6.4942

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.9651 -124.0814 -137.5947 -22.9341 -0.7743 2.2378

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