GENERAL INFO

Title: 000111676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94302
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: -2025.15461118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9920 1.9883 0.1097 4.4611

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0572 -168.1332 -176.6985 -8.1870 0.0840 0.2270

JOB |

Energies

Energy Value Units
SCF Done: -2025.15461718 Eh
Zero-point correction 0.380236 Eh
Thermal correction to Energy 0.407594 Eh
Thermal correction to Enthalpy 0.408538 Eh
Thermal correction to Gibbs Free Energy 0.319487 Eh
Sum of electronic and zero-point Energies -2024.774381 Eh
Sum of electronic and thermal Energies -2024.747023 Eh
Sum of electronic and thermal Enthalpies -2024.746079 Eh
Sum of electronic and thermal Free Energies -2024.835130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8804 -2.1996 0.0703 4.4610

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3890 -167.2599 -176.6878 -9.4521 0.3186 0.1348

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