GENERAL INFO

Title: 000085286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 N 7 O 1
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1267.80013364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8387 0.7060 -3.7550 7.8336

Quadrupole moment

XX YY ZZ XY XZ YZ
217.4635 -114.6927 -142.4261 -24.0305 0.0765 2.6505

JOB |

Energies

Energy Value Units
SCF Done: -1267.80008771 Eh
Zero-point correction 0.365070 Eh
Thermal correction to Energy 0.391908 Eh
Thermal correction to Enthalpy 0.392853 Eh
Thermal correction to Gibbs Free Energy 0.304739 Eh
Sum of electronic and zero-point Energies -1267.435018 Eh
Sum of electronic and thermal Energies -1267.408179 Eh
Sum of electronic and thermal Enthalpies -1267.407235 Eh
Sum of electronic and thermal Free Energies -1267.495348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0575 -0.5368 1.9152 7.3324

Quadrupole moment

XX YY ZZ XY XZ YZ
219.2005 -117.8205 -141.8269 -1.0630 8.5727 6.5376

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