GENERAL INFO

Title: 000289487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17ClN6
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: -1445.23431845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5042 -4.0743 0.9280 5.4535

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6850 -123.2942 -148.8369 18.5640 -14.5548 10.7076

JOB |

Energies

Energy Value Units
SCF Done: -1445.23426423 Eh
Zero-point correction 0.317992 Eh
Thermal correction to Energy 0.339904 Eh
Thermal correction to Enthalpy 0.340849 Eh
Thermal correction to Gibbs Free Energy 0.261772 Eh
Sum of electronic and zero-point Energies -1444.916272 Eh
Sum of electronic and thermal Energies -1444.894360 Eh
Sum of electronic and thermal Enthalpies -1444.893416 Eh
Sum of electronic and thermal Free Energies -1444.972492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8063 4.6755 -0.0490 5.4532

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4739 -130.9935 -142.1884 23.0179 10.3123 -9.5013

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