GENERAL INFO

Title: 000212275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14ClN5O2
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: -1500.91110599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9728 6.4486 -1.4695 8.9117

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7067 -135.8738 -138.9851 3.4533 -3.1388 -3.1697

JOB |

Energies

Energy Value Units
SCF Done: -1500.91110166 Eh
Zero-point correction 0.279811 Eh
Thermal correction to Energy 0.299442 Eh
Thermal correction to Enthalpy 0.300387 Eh
Thermal correction to Gibbs Free Energy 0.228850 Eh
Sum of electronic and zero-point Energies -1500.631291 Eh
Sum of electronic and thermal Energies -1500.611659 Eh
Sum of electronic and thermal Enthalpies -1500.610715 Eh
Sum of electronic and thermal Free Energies -1500.682251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3000 5.0997 0.3812 8.9130

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3576 -133.3599 -139.4507 2.3214 -1.2981 3.3510

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