GENERAL INFO

Title: 000266773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N4
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: -836.015641426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4458 -0.0479 0.0143 3.4462

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9010 -114.2337 -111.8541 -0.4826 -0.0370 -9.0443

JOB |

Energies

Energy Value Units
SCF Done: -836.015652524 Eh
Zero-point correction 0.266673 Eh
Thermal correction to Energy 0.283220 Eh
Thermal correction to Enthalpy 0.284165 Eh
Thermal correction to Gibbs Free Energy 0.222267 Eh
Sum of electronic and zero-point Energies -835.748979 Eh
Sum of electronic and thermal Energies -835.732432 Eh
Sum of electronic and thermal Enthalpies -835.731488 Eh
Sum of electronic and thermal Free Energies -835.793385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4459 -0.0031 0.0001 3.4460

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4297 -110.5321 -115.5659 -0.0037 0.0001 8.7669

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