GENERAL INFO

Title: 000267260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20Cl2N6O4
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: -2283.72155393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1840 -4.3155 -0.0618 4.3199

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.1916 -202.5991 -177.6228 -0.5527 -15.3632 0.3220

JOB |

Energies

Energy Value Units
SCF Done: -2283.72155480 Eh
Zero-point correction 0.382632 Eh
Thermal correction to Energy 0.412282 Eh
Thermal correction to Enthalpy 0.413226 Eh
Thermal correction to Gibbs Free Energy 0.317699 Eh
Sum of electronic and zero-point Energies -2283.338923 Eh
Sum of electronic and thermal Energies -2283.309273 Eh
Sum of electronic and thermal Enthalpies -2283.308329 Eh
Sum of electronic and thermal Free Energies -2283.403856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0131 -4.3198 0.0116 4.3199

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.4008 -203.4779 -178.3941 -0.0216 -15.5103 0.0567

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