GENERAL INFO

Title: 000063262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43852
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: -1488.26839347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3483 1.5092 -1.6237 2.2440

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1650 -147.4313 -151.3853 2.9140 -5.2987 6.6526

JOB |

Energies

Energy Value Units
SCF Done: -1488.26833152 Eh
Zero-point correction 0.347822 Eh
Thermal correction to Energy 0.368862 Eh
Thermal correction to Enthalpy 0.369806 Eh
Thermal correction to Gibbs Free Energy 0.294880 Eh
Sum of electronic and zero-point Energies -1487.920510 Eh
Sum of electronic and thermal Energies -1487.899470 Eh
Sum of electronic and thermal Enthalpies -1487.898525 Eh
Sum of electronic and thermal Free Energies -1487.973452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4862 1.3745 1.7063 2.2444

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6529 -145.9496 -151.1410 -2.2668 -5.1814 -5.5233

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