GENERAL INFO

Title: 000212504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18ClN3O2
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: -1508.10876683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9164 2.4406 -0.2487 4.6213

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5117 -142.7876 -153.9547 -3.3331 5.9067 0.6742

JOB |

Energies

Energy Value Units
SCF Done: -1508.10871255 Eh
Zero-point correction 0.331185 Eh
Thermal correction to Energy 0.354444 Eh
Thermal correction to Enthalpy 0.355388 Eh
Thermal correction to Gibbs Free Energy 0.275302 Eh
Sum of electronic and zero-point Energies -1507.777528 Eh
Sum of electronic and thermal Energies -1507.754269 Eh
Sum of electronic and thermal Enthalpies -1507.753324 Eh
Sum of electronic and thermal Free Energies -1507.833411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2506 -1.3827 -1.1749 4.6217

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6425 -143.4488 -152.5188 -1.3975 -7.9957 0.8297

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