GENERAL INFO

Title: 000214709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127820
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: -820.244570840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0273 2.3655 -0.0012 5.5560

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6562 -119.0099 -112.7040 -6.1436 1.6166 -1.3948

JOB |

Energies

Energy Value Units
SCF Done: -820.244584899 Eh
Zero-point correction 0.296336 Eh
Thermal correction to Energy 0.311990 Eh
Thermal correction to Enthalpy 0.312934 Eh
Thermal correction to Gibbs Free Energy 0.253203 Eh
Sum of electronic and zero-point Energies -819.948248 Eh
Sum of electronic and thermal Energies -819.932595 Eh
Sum of electronic and thermal Enthalpies -819.931651 Eh
Sum of electronic and thermal Free Energies -819.991382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9983 2.4261 -0.0356 5.5561

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7412 -119.2791 -112.6936 6.2281 1.7732 1.4135

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