GENERAL INFO

Title: 000147910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 Cl 2 N 4 O 2
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: -2025.15905642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0202 -5.7822 -9.3866 11.0246

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9491 -154.1715 -173.4999 -0.0860 -0.0868 -9.5173

JOB |

Energies

Energy Value Units
SCF Done: -2025.15905991 Eh
Zero-point correction 0.382314 Eh
Thermal correction to Energy 0.409972 Eh
Thermal correction to Enthalpy 0.410916 Eh
Thermal correction to Gibbs Free Energy 0.318912 Eh
Sum of electronic and zero-point Energies -2024.776745 Eh
Sum of electronic and thermal Energies -2024.749088 Eh
Sum of electronic and thermal Enthalpies -2024.748144 Eh
Sum of electronic and thermal Free Energies -2024.840148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0036 6.1945 9.1201 11.0249

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9498 -154.9263 -166.8249 0.0228 -0.0190 -8.2773

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