GENERAL INFO

Title: 000063818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 Cl 1 N 4 O 1
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: -1488.27196889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3425 -0.8966 -2.1061 4.0512

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.3323 -148.5573 -146.9590 -12.0989 -11.9581 1.8638

JOB |

Energies

Energy Value Units
SCF Done: -1488.27178903 Eh
Zero-point correction 0.347716 Eh
Thermal correction to Energy 0.368927 Eh
Thermal correction to Enthalpy 0.369871 Eh
Thermal correction to Gibbs Free Energy 0.294108 Eh
Sum of electronic and zero-point Energies -1487.924073 Eh
Sum of electronic and thermal Energies -1487.902863 Eh
Sum of electronic and thermal Enthalpies -1487.901918 Eh
Sum of electronic and thermal Free Energies -1487.977681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5004 -1.9040 -0.7223 4.0496

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.4326 -143.2520 -149.6362 -12.8831 1.7894 0.8167

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