GENERAL INFO

Title: 000290826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22ClN5O2
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: -1543.81366401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3062 -5.4404 3.4671 6.8511

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4822 -156.4472 -154.4808 -26.4766 4.0862 6.4230

JOB |

Energies

Energy Value Units
SCF Done: -1543.81360080 Eh
Zero-point correction 0.373861 Eh
Thermal correction to Energy 0.400180 Eh
Thermal correction to Enthalpy 0.401124 Eh
Thermal correction to Gibbs Free Energy 0.314684 Eh
Sum of electronic and zero-point Energies -1543.439739 Eh
Sum of electronic and thermal Energies -1543.413421 Eh
Sum of electronic and thermal Enthalpies -1543.412477 Eh
Sum of electronic and thermal Free Energies -1543.498917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2485 -5.9563 2.5311 6.8513

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3007 -157.0869 -151.9958 -26.1123 -0.1523 4.3567

Report data Creative Commons License
This HTML file Creative Commons License