GENERAL INFO

Title: 000205880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21ClN2O
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: -1380.08952481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6192 0.6411 2.9981 3.4672

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2487 -131.2712 -155.2232 9.6754 -16.5099 0.7071

JOB |

Energies

Energy Value Units
SCF Done: -1380.08943770 Eh
Zero-point correction 0.358740 Eh
Thermal correction to Energy 0.379465 Eh
Thermal correction to Enthalpy 0.380410 Eh
Thermal correction to Gibbs Free Energy 0.304775 Eh
Sum of electronic and zero-point Energies -1379.730698 Eh
Sum of electronic and thermal Energies -1379.709972 Eh
Sum of electronic and thermal Enthalpies -1379.709028 Eh
Sum of electronic and thermal Free Energies -1379.784663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9233 -2.7621 0.8332 3.4674

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4552 -152.9543 -132.5870 19.8832 8.0013 0.7603

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