GENERAL INFO

Title: 000219838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16N6
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: -1022.64778128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9972 -0.1732 0.9857 1.4128

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6880 -130.1001 -137.3564 -1.4893 3.4466 2.1253

JOB |

Energies

Energy Value Units
SCF Done: -1022.64776208 Eh
Zero-point correction 0.310430 Eh
Thermal correction to Energy 0.330367 Eh
Thermal correction to Enthalpy 0.331311 Eh
Thermal correction to Gibbs Free Energy 0.258388 Eh
Sum of electronic and zero-point Energies -1022.337332 Eh
Sum of electronic and thermal Energies -1022.317395 Eh
Sum of electronic and thermal Enthalpies -1022.316451 Eh
Sum of electronic and thermal Free Energies -1022.389374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0019 -0.2004 -0.9751 1.4124

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6759 -129.6071 -138.3249 0.3606 -3.4808 -0.6356

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