GENERAL INFO

Title: 000206124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10Cl2N2O4
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: -1754.52633131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7655 1.9854 -2.1757 7.3788

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9203 -138.8119 -121.7151 -17.6821 10.0441 0.8660

JOB |

Energies

Energy Value Units
SCF Done: -1754.52634695 Eh
Zero-point correction 0.203623 Eh
Thermal correction to Energy 0.221448 Eh
Thermal correction to Enthalpy 0.222392 Eh
Thermal correction to Gibbs Free Energy 0.154152 Eh
Sum of electronic and zero-point Energies -1754.322724 Eh
Sum of electronic and thermal Energies -1754.304899 Eh
Sum of electronic and thermal Enthalpies -1754.303955 Eh
Sum of electronic and thermal Free Energies -1754.372195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3426 -3.5050 1.3912 7.3790

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6297 -133.3470 -122.9287 24.0285 -3.9711 -3.4755

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