GENERAL INFO

Title: 000242177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16ClN3
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: -1166.35829453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5070 -2.5889 0.5780 3.0508

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4111 -116.9265 -114.4919 1.6512 1.5302 2.1146

JOB |

Energies

Energy Value Units
SCF Done: -1166.35828661 Eh
Zero-point correction 0.275368 Eh
Thermal correction to Energy 0.290906 Eh
Thermal correction to Enthalpy 0.291851 Eh
Thermal correction to Gibbs Free Energy 0.231517 Eh
Sum of electronic and zero-point Energies -1166.082919 Eh
Sum of electronic and thermal Energies -1166.067380 Eh
Sum of electronic and thermal Enthalpies -1166.066436 Eh
Sum of electronic and thermal Free Energies -1166.126770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4895 -2.5637 0.7173 3.0506

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0201 -115.7682 -114.8125 1.8418 0.9763 2.1069

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