GENERAL INFO

Title: 000267059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18Cl2N4O2
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: -2022.75704042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6712 -0.8783 2.0043 3.4531

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.0671 -178.8438 -158.2698 -6.4314 5.0204 -1.0902

JOB |

Energies

Energy Value Units
SCF Done: -2022.75701847 Eh
Zero-point correction 0.336647 Eh
Thermal correction to Energy 0.361644 Eh
Thermal correction to Enthalpy 0.362588 Eh
Thermal correction to Gibbs Free Energy 0.277857 Eh
Sum of electronic and zero-point Energies -2022.420372 Eh
Sum of electronic and thermal Energies -2022.395375 Eh
Sum of electronic and thermal Enthalpies -2022.394431 Eh
Sum of electronic and thermal Free Energies -2022.479162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6580 -2.6607 2.0991 3.4523

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3185 -193.8732 -157.7289 8.6476 -1.6394 -4.3371

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