GENERAL INFO

Title: 000239931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152870
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: -821.185193109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0038 0.5874 -2.1687 2.2468

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3295 -108.0346 -122.7141 6.7596 -7.7621 -5.0170

JOB |

Energies

Energy Value Units
SCF Done: -821.185247048 Eh
Zero-point correction 0.301500 Eh
Thermal correction to Energy 0.318873 Eh
Thermal correction to Enthalpy 0.319818 Eh
Thermal correction to Gibbs Free Energy 0.255980 Eh
Sum of electronic and zero-point Energies -820.883747 Eh
Sum of electronic and thermal Energies -820.866374 Eh
Sum of electronic and thermal Enthalpies -820.865430 Eh
Sum of electronic and thermal Free Energies -820.929267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2687 -1.0515 1.9668 2.2463

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0556 -104.9258 -122.8526 -8.1161 7.0883 -2.6530

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