GENERAL INFO

Title: 000016084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 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: -1138.08735650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3294 -0.5507 -0.0535 0.6439

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4180 -129.6723 -167.1567 -0.8302 0.9835 6.4109

JOB |

Energies

Energy Value Units
SCF Done: -1138.08735719 Eh
Zero-point correction 0.352743 Eh
Thermal correction to Energy 0.374457 Eh
Thermal correction to Enthalpy 0.375401 Eh
Thermal correction to Gibbs Free Energy 0.299274 Eh
Sum of electronic and zero-point Energies -1137.734615 Eh
Sum of electronic and thermal Energies -1137.712900 Eh
Sum of electronic and thermal Enthalpies -1137.711956 Eh
Sum of electronic and thermal Free Energies -1137.788083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3211 -0.5573 -0.0313 0.6440

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4303 -129.1746 -167.6094 -0.6740 1.1135 4.8664

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