GENERAL INFO

Title: 000265514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16ClN5
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: -1389.87975697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6474 -2.2337 -3.0943 4.1567

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9777 -129.7856 -143.1573 -10.7340 -15.7791 2.5915

JOB |

Energies

Energy Value Units
SCF Done: -1389.87974488 Eh
Zero-point correction 0.301856 Eh
Thermal correction to Energy 0.322038 Eh
Thermal correction to Enthalpy 0.322982 Eh
Thermal correction to Gibbs Free Energy 0.250140 Eh
Sum of electronic and zero-point Energies -1389.577889 Eh
Sum of electronic and thermal Energies -1389.557707 Eh
Sum of electronic and thermal Enthalpies -1389.556763 Eh
Sum of electronic and thermal Free Energies -1389.629605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3209 2.5743 -2.2937 4.1563

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3516 -128.3399 -136.6828 -10.6524 10.4781 -4.4481

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