GENERAL INFO

Title: 000267262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165301
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: -2283.71711171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1133 -2.4709 -0.0040 2.4735

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.1240 -213.5306 -177.8945 0.0712 26.9632 -1.4238

JOB |

Energies

Energy Value Units
SCF Done: -2283.71704743 Eh
Zero-point correction 0.381862 Eh
Thermal correction to Energy 0.411910 Eh
Thermal correction to Enthalpy 0.412854 Eh
Thermal correction to Gibbs Free Energy 0.315211 Eh
Sum of electronic and zero-point Energies -2283.335186 Eh
Sum of electronic and thermal Energies -2283.305137 Eh
Sum of electronic and thermal Enthalpies -2283.304193 Eh
Sum of electronic and thermal Free Energies -2283.401837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0076 -2.4728 -0.0025 2.4728

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.8328 -214.1058 -171.1836 0.0588 20.5142 0.0604

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