GENERAL INFO

Title: 000223900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14N4
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: -873.957864202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6615 5.3626 2.6304 6.5391

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9451 -116.3059 -126.4849 -8.1750 -1.3674 -10.2546

JOB |

Energies

Energy Value Units
SCF Done: -873.957859451 Eh
Zero-point correction 0.270856 Eh
Thermal correction to Energy 0.287696 Eh
Thermal correction to Enthalpy 0.288640 Eh
Thermal correction to Gibbs Free Energy 0.224991 Eh
Sum of electronic and zero-point Energies -873.687003 Eh
Sum of electronic and thermal Energies -873.670163 Eh
Sum of electronic and thermal Enthalpies -873.669219 Eh
Sum of electronic and thermal Free Energies -873.732868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4768 5.9884 -0.8760 6.5393

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6087 -122.4715 -119.6230 8.6282 0.9155 10.9897

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