GENERAL INFO

Title: 000295346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16ClN3O
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: -1279.59063479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3553 2.3411 0.1672 5.8471

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3723 -111.3737 -132.6518 4.5975 0.2869 1.4604

JOB |

Energies

Energy Value Units
SCF Done: -1279.59065037 Eh
Zero-point correction 0.282746 Eh
Thermal correction to Energy 0.302196 Eh
Thermal correction to Enthalpy 0.303140 Eh
Thermal correction to Gibbs Free Energy 0.231622 Eh
Sum of electronic and zero-point Energies -1279.307905 Eh
Sum of electronic and thermal Energies -1279.288455 Eh
Sum of electronic and thermal Enthalpies -1279.287511 Eh
Sum of electronic and thermal Free Energies -1279.359029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2591 -2.5540 0.0201 5.8465

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6630 -111.3179 -132.7511 5.0309 0.0133 -0.0302

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