GENERAL INFO

Title: 000002818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 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: -1375.01427844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8912 -2.8332 0.2857 7.4564

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8839 -139.5058 -147.4642 7.4137 4.5219 -1.5903

JOB |

Energies

Energy Value Units
SCF Done: -1375.01427809 Eh
Zero-point correction 0.335970 Eh
Thermal correction to Energy 0.355781 Eh
Thermal correction to Enthalpy 0.356725 Eh
Thermal correction to Gibbs Free Energy 0.287344 Eh
Sum of electronic and zero-point Energies -1374.678308 Eh
Sum of electronic and thermal Energies -1374.658497 Eh
Sum of electronic and thermal Enthalpies -1374.657553 Eh
Sum of electronic and thermal Free Energies -1374.726934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6410 -3.3792 -0.2639 7.4560

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6965 -140.3871 -145.7566 -7.5102 3.3250 2.1821

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