GENERAL INFO

Title: 000278392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24ClN5
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: -1356.61328148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3742 -0.8588 2.0545 4.0427

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2099 -139.8745 -137.9381 6.7241 2.6986 2.0813

JOB |

Energies

Energy Value Units
SCF Done: -1356.61321086 Eh
Zero-point correction 0.381529 Eh
Thermal correction to Energy 0.404020 Eh
Thermal correction to Enthalpy 0.404965 Eh
Thermal correction to Gibbs Free Energy 0.326614 Eh
Sum of electronic and zero-point Energies -1356.231682 Eh
Sum of electronic and thermal Energies -1356.209190 Eh
Sum of electronic and thermal Enthalpies -1356.208246 Eh
Sum of electronic and thermal Free Energies -1356.286597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4122 0.6531 -2.0669 4.0425

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8193 -138.8265 -137.9316 -5.1863 -2.5630 2.0109

Report data Creative Commons License
This HTML file Creative Commons License