GENERAL INFO

Title: 000222249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22ClN5
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: -1279.31937267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9439 -3.1074 0.3735 5.0348

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3980 -140.7862 -129.0325 6.0391 -3.0688 2.3003

JOB |

Energies

Energy Value Units
SCF Done: -1279.31931746 Eh
Zero-point correction 0.347446 Eh
Thermal correction to Energy 0.368804 Eh
Thermal correction to Enthalpy 0.369748 Eh
Thermal correction to Gibbs Free Energy 0.297839 Eh
Sum of electronic and zero-point Energies -1278.971871 Eh
Sum of electronic and thermal Energies -1278.950513 Eh
Sum of electronic and thermal Enthalpies -1278.949569 Eh
Sum of electronic and thermal Free Energies -1279.021478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2472 -2.6657 0.4614 5.0356

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6416 -138.2685 -128.7920 -7.8685 -0.7904 1.2972

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