GENERAL INFO

Title: 000172292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 Cl 1 N 4
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: -1376.24781435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7750 -0.2188 -0.3983 3.8023

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1093 -135.0360 -147.9140 -3.6870 3.9758 0.2424

JOB |

Energies

Energy Value Units
SCF Done: -1376.24782766 Eh
Zero-point correction 0.358020 Eh
Thermal correction to Energy 0.379554 Eh
Thermal correction to Enthalpy 0.380498 Eh
Thermal correction to Gibbs Free Energy 0.304001 Eh
Sum of electronic and zero-point Energies -1375.889807 Eh
Sum of electronic and thermal Energies -1375.868274 Eh
Sum of electronic and thermal Enthalpies -1375.867330 Eh
Sum of electronic and thermal Free Energies -1375.943827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7866 0.1190 0.3260 3.8025

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9643 -135.8987 -147.6780 4.7149 3.9049 0.5686

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