GENERAL INFO

Title: 000241980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16N6
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: -1060.78061257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2722 -1.1005 -0.6379 6.3999

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5391 -126.5539 -147.0763 -7.5957 -0.4612 7.1438

JOB |

Energies

Energy Value Units
SCF Done: -1060.78059504 Eh
Zero-point correction 0.316580 Eh
Thermal correction to Energy 0.337278 Eh
Thermal correction to Enthalpy 0.338222 Eh
Thermal correction to Gibbs Free Energy 0.265661 Eh
Sum of electronic and zero-point Energies -1060.464015 Eh
Sum of electronic and thermal Energies -1060.443317 Eh
Sum of electronic and thermal Enthalpies -1060.442373 Eh
Sum of electronic and thermal Free Energies -1060.514934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2717 1.2283 -0.3463 6.4002

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5313 -124.3730 -149.2846 -7.6013 -1.4478 -0.9620

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