GENERAL INFO

Title: 000147909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 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: -1985.91479013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.8546 -5.1304 -3.5192 12.5111

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5288 -148.4471 -170.3671 28.9764 -17.5913 9.4947

JOB |

Energies

Energy Value Units
SCF Done: -1985.91478936 Eh
Zero-point correction 0.355948 Eh
Thermal correction to Energy 0.381374 Eh
Thermal correction to Enthalpy 0.382319 Eh
Thermal correction to Gibbs Free Energy 0.299016 Eh
Sum of electronic and zero-point Energies -1985.558842 Eh
Sum of electronic and thermal Energies -1985.533415 Eh
Sum of electronic and thermal Enthalpies -1985.532471 Eh
Sum of electronic and thermal Free Energies -1985.615774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.5184 -1.1964 -4.7348 12.5109

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1867 -132.8879 -166.0200 24.0293 -18.3582 3.8408

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