GENERAL INFO

Title: 000229330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8Cl2N2O4
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: -1829.35567336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0249 2.2658 -6.8378 7.2035

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7862 -134.8893 -131.6767 -8.6883 25.7707 -2.6689

JOB |

Energies

Energy Value Units
SCF Done: -1829.35571099 Eh
Zero-point correction 0.190433 Eh
Thermal correction to Energy 0.208832 Eh
Thermal correction to Enthalpy 0.209776 Eh
Thermal correction to Gibbs Free Energy 0.141559 Eh
Sum of electronic and zero-point Energies -1829.165278 Eh
Sum of electronic and thermal Energies -1829.146879 Eh
Sum of electronic and thermal Enthalpies -1829.145935 Eh
Sum of electronic and thermal Free Energies -1829.214152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0153 7.1311 -0.0546 7.2032

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7989 -124.0316 -136.1648 24.9262 -0.1532 -0.0847

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