GENERAL INFO

Title: 000245072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22ClN3O2
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: -1396.31743427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1582 -1.5401 -1.6007 7.4950

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9825 -142.5249 -126.9059 -1.6688 15.8170 -3.6548

JOB |

Energies

Energy Value Units
SCF Done: -1396.31744977 Eh
Zero-point correction 0.359201 Eh
Thermal correction to Energy 0.382183 Eh
Thermal correction to Enthalpy 0.383127 Eh
Thermal correction to Gibbs Free Energy 0.303062 Eh
Sum of electronic and zero-point Energies -1395.958248 Eh
Sum of electronic and thermal Energies -1395.935267 Eh
Sum of electronic and thermal Enthalpies -1395.934323 Eh
Sum of electronic and thermal Free Energies -1396.014388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1632 -0.6979 -2.0895 7.4943

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7367 -141.9462 -129.6740 -6.8405 17.3281 -3.5921

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