GENERAL INFO

Title: 000286569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17N5
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: -1006.62409748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8544 3.8704 -2.8631 5.5968

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0794 -148.7156 -145.2703 -3.3039 -1.1834 17.1577

JOB |

Energies

Energy Value Units
SCF Done: -1006.62415291 Eh
Zero-point correction 0.323424 Eh
Thermal correction to Energy 0.342618 Eh
Thermal correction to Enthalpy 0.343563 Eh
Thermal correction to Gibbs Free Energy 0.272559 Eh
Sum of electronic and zero-point Energies -1006.300729 Eh
Sum of electronic and thermal Energies -1006.281535 Eh
Sum of electronic and thermal Enthalpies -1006.280590 Eh
Sum of electronic and thermal Free Energies -1006.351594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8905 4.0992 2.4846 5.5974

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9086 -151.4227 -142.8038 3.3386 -0.6947 -16.6272

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