GENERAL INFO

Title: 000273881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18ClN3
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: -1167.56160492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8891 2.1763 -1.7444 6.5162

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5816 -109.9546 -120.5210 -6.1360 6.2741 -0.0158

JOB |

Energies

Energy Value Units
SCF Done: -1167.56155076 Eh
Zero-point correction 0.295070 Eh
Thermal correction to Energy 0.313103 Eh
Thermal correction to Enthalpy 0.314047 Eh
Thermal correction to Gibbs Free Energy 0.246846 Eh
Sum of electronic and zero-point Energies -1167.266481 Eh
Sum of electronic and thermal Energies -1167.248448 Eh
Sum of electronic and thermal Enthalpies -1167.247503 Eh
Sum of electronic and thermal Free Energies -1167.314704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9408 -2.6154 -0.5737 6.5164

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2061 -111.3634 -118.7278 -8.1911 -3.2297 -0.3934

Report data Creative Commons License
This HTML file Creative Commons License