GENERAL INFO

Title: 000211422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17N3
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: -821.137325927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4865 -4.2976 0.8741 5.0415

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6483 -112.9179 -119.0782 -2.7468 -0.3347 -3.4136

JOB |

Energies

Energy Value Units
SCF Done: -821.137321982 Eh
Zero-point correction 0.299161 Eh
Thermal correction to Energy 0.316856 Eh
Thermal correction to Enthalpy 0.317800 Eh
Thermal correction to Gibbs Free Energy 0.251969 Eh
Sum of electronic and zero-point Energies -820.838161 Eh
Sum of electronic and thermal Energies -820.820466 Eh
Sum of electronic and thermal Enthalpies -820.819522 Eh
Sum of electronic and thermal Free Energies -820.885353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3454 4.4580 0.1946 5.0411

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7100 -111.6966 -120.0116 -2.5096 0.4845 2.3777

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