GENERAL INFO

Title: 000213314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H19Cl2N3O8
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: -2419.62030494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6465 -1.9464 1.1869 3.4930

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.6679 -217.2037 -191.3869 -0.7261 -10.1483 -16.4682

JOB |

Energies

Energy Value Units
SCF Done: -2419.62018389 Eh
Zero-point correction 0.367708 Eh
Thermal correction to Energy 0.399725 Eh
Thermal correction to Enthalpy 0.400669 Eh
Thermal correction to Gibbs Free Energy 0.298784 Eh
Sum of electronic and zero-point Energies -2419.252476 Eh
Sum of electronic and thermal Energies -2419.220459 Eh
Sum of electronic and thermal Enthalpies -2419.219515 Eh
Sum of electronic and thermal Free Energies -2419.321400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0913 1.4279 0.7749 3.4922

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.8929 -212.5020 -193.7609 0.2306 3.9886 21.1977

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