GENERAL INFO

Title: 000272110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12N4
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: -834.771779071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2034 1.9517 0.0810 6.5037

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5237 -98.2063 -114.3315 -5.5958 -0.7124 -6.0587

JOB |

Energies

Energy Value Units
SCF Done: -834.771747793 Eh
Zero-point correction 0.243767 Eh
Thermal correction to Energy 0.258981 Eh
Thermal correction to Enthalpy 0.259925 Eh
Thermal correction to Gibbs Free Energy 0.200816 Eh
Sum of electronic and zero-point Energies -834.527981 Eh
Sum of electronic and thermal Energies -834.512767 Eh
Sum of electronic and thermal Enthalpies -834.511823 Eh
Sum of electronic and thermal Free Energies -834.570932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1914 1.9398 -0.4530 6.5039

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4749 -96.7081 -115.7717 5.2800 -1.6361 3.5332

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