GENERAL INFO

Title: 000267967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14Cl2N2O4
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: -1756.87796915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7233 2.3503 -2.9043 4.1144

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5979 -121.4472 -121.9498 4.7041 -12.8657 5.0812

JOB |

Energies

Energy Value Units
SCF Done: -1756.87797041 Eh
Zero-point correction 0.246663 Eh
Thermal correction to Energy 0.266552 Eh
Thermal correction to Enthalpy 0.267496 Eh
Thermal correction to Gibbs Free Energy 0.196596 Eh
Sum of electronic and zero-point Energies -1756.631307 Eh
Sum of electronic and thermal Energies -1756.611418 Eh
Sum of electronic and thermal Enthalpies -1756.610474 Eh
Sum of electronic and thermal Free Energies -1756.681375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7025 2.8895 2.3834 4.1144

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1164 -123.8738 -119.6657 -8.1146 -12.8896 -4.7502

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