GENERAL INFO

Title: 000215927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17N3O
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: -820.196657359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2658 -5.8939 -0.1564 7.2773

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5168 -112.0860 -113.9382 6.7661 0.8566 -0.7967

JOB |

Energies

Energy Value Units
SCF Done: -820.196655731 Eh
Zero-point correction 0.290967 Eh
Thermal correction to Energy 0.309256 Eh
Thermal correction to Enthalpy 0.310200 Eh
Thermal correction to Gibbs Free Energy 0.243056 Eh
Sum of electronic and zero-point Energies -819.905689 Eh
Sum of electronic and thermal Energies -819.887400 Eh
Sum of electronic and thermal Enthalpies -819.886455 Eh
Sum of electronic and thermal Free Energies -819.953600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2210 5.9075 0.4971 7.2775

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4868 -113.1306 -114.0385 -7.4327 -1.7428 -0.8446

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