GENERAL INFO

Title: 000284076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20ClN3
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: -1359.02770023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3218 1.7213 0.2909 5.6009

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0152 -139.7970 -142.8871 -15.3971 -2.5881 5.0404

JOB |

Energies

Energy Value Units
SCF Done: -1359.02768472 Eh
Zero-point correction 0.346057 Eh
Thermal correction to Energy 0.367393 Eh
Thermal correction to Enthalpy 0.368337 Eh
Thermal correction to Gibbs Free Energy 0.292635 Eh
Sum of electronic and zero-point Energies -1358.681628 Eh
Sum of electronic and thermal Energies -1358.660292 Eh
Sum of electronic and thermal Enthalpies -1358.659348 Eh
Sum of electronic and thermal Free Energies -1358.735050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2593 -1.9167 -0.1980 5.6011

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0546 -139.9040 -144.0065 16.2750 1.3354 4.2232

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