GENERAL INFO

Title: 000250070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18ClN5O
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: -1542.31471439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.8676 -1.2796 -0.3530 10.9484

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4523 -137.1169 -158.1786 10.9011 -2.9711 -0.7660

JOB |

Energies

Energy Value Units
SCF Done: -1542.31470573 Eh
Zero-point correction 0.337700 Eh
Thermal correction to Energy 0.361677 Eh
Thermal correction to Enthalpy 0.362621 Eh
Thermal correction to Gibbs Free Energy 0.280539 Eh
Sum of electronic and zero-point Energies -1541.977006 Eh
Sum of electronic and thermal Energies -1541.953029 Eh
Sum of electronic and thermal Enthalpies -1541.952085 Eh
Sum of electronic and thermal Free Energies -1542.034167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.8128 1.7183 -0.0480 10.9486

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3139 -138.1550 -158.2922 -11.7780 3.9760 -1.2046

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