GENERAL INFO

Title: 000149509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 N 6
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: -946.586619980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1395 5.6186 2.1073 6.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4355 -118.6978 -138.0539 -11.0197 9.9082 -0.3534

JOB |

Energies

Energy Value Units
SCF Done: -946.586621351 Eh
Zero-point correction 0.298978 Eh
Thermal correction to Energy 0.318917 Eh
Thermal correction to Enthalpy 0.319861 Eh
Thermal correction to Gibbs Free Energy 0.250479 Eh
Sum of electronic and zero-point Energies -946.287643 Eh
Sum of electronic and thermal Energies -946.267705 Eh
Sum of electronic and thermal Enthalpies -946.266761 Eh
Sum of electronic and thermal Free Energies -946.336143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1516 5.5987 -2.1589 6.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3159 -118.9862 -137.9384 10.9307 9.6538 -0.0636

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