GENERAL INFO

Title: 000267063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165441
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: -2022.75610123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0839 2.0053 1.4447 2.6987

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6646 -185.6950 -160.1944 11.1153 6.8397 -2.1441

JOB |

Energies

Energy Value Units
SCF Done: -2022.75603516 Eh
Zero-point correction 0.336560 Eh
Thermal correction to Energy 0.362489 Eh
Thermal correction to Enthalpy 0.363433 Eh
Thermal correction to Gibbs Free Energy 0.274834 Eh
Sum of electronic and zero-point Energies -2022.419476 Eh
Sum of electronic and thermal Energies -2022.393546 Eh
Sum of electronic and thermal Enthalpies -2022.392602 Eh
Sum of electronic and thermal Free Energies -2022.481201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3380 -2.3749 -1.2368 2.6989

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.6953 -177.8836 -159.7675 -13.9493 -4.9471 2.6418

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