GENERAL INFO

Title: 000267058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18N6O2
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: -1288.24773036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8326 -6.5922 2.4049 7.5673

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.6300 -212.3604 -154.3441 -7.1363 9.6800 -1.4361

JOB |

Energies

Energy Value Units
SCF Done: -1288.24773055 Eh
Zero-point correction 0.352827 Eh
Thermal correction to Energy 0.379751 Eh
Thermal correction to Enthalpy 0.380695 Eh
Thermal correction to Gibbs Free Energy 0.290742 Eh
Sum of electronic and zero-point Energies -1287.894904 Eh
Sum of electronic and thermal Energies -1287.867980 Eh
Sum of electronic and thermal Enthalpies -1287.867035 Eh
Sum of electronic and thermal Free Energies -1287.956988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0878 -3.7309 2.5089 7.5680

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.4846 -205.3811 -154.4814 5.6489 1.5670 -10.9524

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