GENERAL INFO

Title: 000250921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14ClN3O
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: -1202.20702587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1613 -1.7487 0.6553 1.8744

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5470 -145.0791 -110.7728 -7.0010 -4.5818 -3.0412

JOB |

Energies

Energy Value Units
SCF Done: -1202.20700855 Eh
Zero-point correction 0.245894 Eh
Thermal correction to Energy 0.263845 Eh
Thermal correction to Enthalpy 0.264789 Eh
Thermal correction to Gibbs Free Energy 0.197492 Eh
Sum of electronic and zero-point Energies -1201.961114 Eh
Sum of electronic and thermal Energies -1201.943164 Eh
Sum of electronic and thermal Enthalpies -1201.942220 Eh
Sum of electronic and thermal Free Energies -1202.009517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0205 -1.7790 -0.5890 1.8740

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1399 -146.0317 -110.5265 6.5516 -1.6645 3.9468

Report data Creative Commons License
This HTML file Creative Commons License