GENERAL INFO

Title: 000130493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 Cl 1 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: -1563.39848118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2269 1.9044 3.4985 4.1679

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8210 -153.8474 -158.4863 14.4014 -31.2981 1.4320

JOB |

Energies

Energy Value Units
SCF Done: -1563.39853106 Eh
Zero-point correction 0.346981 Eh
Thermal correction to Energy 0.371371 Eh
Thermal correction to Enthalpy 0.372316 Eh
Thermal correction to Gibbs Free Energy 0.289280 Eh
Sum of electronic and zero-point Energies -1563.051550 Eh
Sum of electronic and thermal Energies -1563.027160 Eh
Sum of electronic and thermal Enthalpies -1563.026215 Eh
Sum of electronic and thermal Free Energies -1563.109251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2144 0.9660 -3.8687 4.1683

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4091 -153.1269 -157.4758 -21.1411 -27.7933 -1.8778

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