GENERAL INFO

Title: 000217462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H26ClN3
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: -1362.60029691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4616 -2.1252 4.5429 5.5870

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1655 -139.5639 -150.4021 8.0058 -10.3462 3.7574

JOB |

Energies

Energy Value Units
SCF Done: -1362.60028803 Eh
Zero-point correction 0.414223 Eh
Thermal correction to Energy 0.436419 Eh
Thermal correction to Enthalpy 0.437363 Eh
Thermal correction to Gibbs Free Energy 0.361257 Eh
Sum of electronic and zero-point Energies -1362.186065 Eh
Sum of electronic and thermal Energies -1362.163869 Eh
Sum of electronic and thermal Enthalpies -1362.162925 Eh
Sum of electronic and thermal Free Energies -1362.239031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5001 -4.6680 3.0276 5.5863

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1869 -136.3661 -145.8882 2.0727 -7.6901 3.1548

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