GENERAL INFO

Title: 000289066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20ClN3O2
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: -1395.19968637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1418 -1.5411 -0.0200 1.5477

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6269 -136.8854 -142.6598 -12.6040 -5.5060 -5.0851

JOB |

Energies

Energy Value Units
SCF Done: -1395.19969046 Eh
Zero-point correction 0.339173 Eh
Thermal correction to Energy 0.359152 Eh
Thermal correction to Enthalpy 0.360096 Eh
Thermal correction to Gibbs Free Energy 0.288219 Eh
Sum of electronic and zero-point Energies -1394.860517 Eh
Sum of electronic and thermal Energies -1394.840538 Eh
Sum of electronic and thermal Enthalpies -1394.839594 Eh
Sum of electronic and thermal Free Energies -1394.911472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0981 -1.5371 0.1477 1.5473

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6958 -132.8995 -139.9911 -13.3448 -5.4377 -2.6539

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