GENERAL INFO

Title: 000153678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 N 5
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: -1006.68513925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4571 -0.2066 0.1315 3.4658

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3535 -95.3679 -138.9060 11.4760 1.6796 -10.1489

JOB |

Energies

Energy Value Units
SCF Done: -1006.68513358 Eh
Zero-point correction 0.323002 Eh
Thermal correction to Energy 0.343721 Eh
Thermal correction to Enthalpy 0.344665 Eh
Thermal correction to Gibbs Free Energy 0.274176 Eh
Sum of electronic and zero-point Energies -1006.362132 Eh
Sum of electronic and thermal Energies -1006.341413 Eh
Sum of electronic and thermal Enthalpies -1006.340469 Eh
Sum of electronic and thermal Free Energies -1006.410957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1711 -1.3833 0.2037 3.4657

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7297 -105.3094 -140.8759 11.7312 0.2871 5.3459

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