GENERAL INFO

Title: 000223167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22ClN3O
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: -1321.18552845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8874 0.1035 -1.7732 6.1495

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9368 -130.3273 -126.4290 -6.6196 11.2902 -4.1332

JOB |

Energies

Energy Value Units
SCF Done: -1321.18541506 Eh
Zero-point correction 0.354682 Eh
Thermal correction to Energy 0.376605 Eh
Thermal correction to Enthalpy 0.377549 Eh
Thermal correction to Gibbs Free Energy 0.299378 Eh
Sum of electronic and zero-point Energies -1320.830733 Eh
Sum of electronic and thermal Energies -1320.808810 Eh
Sum of electronic and thermal Enthalpies -1320.807866 Eh
Sum of electronic and thermal Free Energies -1320.886037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7724 -1.4053 -1.5921 6.1506

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0172 -128.7060 -130.9154 -15.1463 -7.2574 2.8084

Report data Creative Commons License
This HTML file Creative Commons License