GENERAL INFO

Title: 000280629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14ClN5
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: -1388.68334864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5633 0.0470 0.1062 2.5659

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1619 -131.1219 -135.7746 -3.7459 7.6868 -4.6627

JOB |

Energies

Energy Value Units
SCF Done: -1388.68333499 Eh
Zero-point correction 0.276030 Eh
Thermal correction to Energy 0.296182 Eh
Thermal correction to Enthalpy 0.297126 Eh
Thermal correction to Gibbs Free Energy 0.224286 Eh
Sum of electronic and zero-point Energies -1388.407305 Eh
Sum of electronic and thermal Energies -1388.387153 Eh
Sum of electronic and thermal Enthalpies -1388.386209 Eh
Sum of electronic and thermal Free Energies -1388.459049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5598 -0.1116 0.1350 2.5658

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8753 -128.3104 -137.9483 -5.6516 6.1155 -2.7987

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