GENERAL INFO

Title: 000223166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22ClN3
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: -1246.06610659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1686 2.1455 -1.0558 8.5114

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0546 -122.8777 -131.5342 0.1337 -1.7659 0.4986

JOB |

Energies

Energy Value Units
SCF Done: -1246.06594586 Eh
Zero-point correction 0.351595 Eh
Thermal correction to Energy 0.372053 Eh
Thermal correction to Enthalpy 0.372997 Eh
Thermal correction to Gibbs Free Energy 0.299000 Eh
Sum of electronic and zero-point Energies -1245.714350 Eh
Sum of electronic and thermal Energies -1245.693893 Eh
Sum of electronic and thermal Enthalpies -1245.692949 Eh
Sum of electronic and thermal Free Energies -1245.766946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4506 -0.9426 0.3940 8.5121

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5040 -122.5151 -131.1433 3.5096 0.8265 0.3375

Report data Creative Commons License
This HTML file Creative Commons License