GENERAL INFO

Title: 000294266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17N3O2
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: -819.190667452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0220 1.2496 0.7147 1.7655

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5568 -109.2939 -109.5054 -6.0254 -4.0373 -1.5153

JOB |

Energies

Energy Value Units
SCF Done: -819.190645714 Eh
Zero-point correction 0.285332 Eh
Thermal correction to Energy 0.301230 Eh
Thermal correction to Enthalpy 0.302175 Eh
Thermal correction to Gibbs Free Energy 0.240000 Eh
Sum of electronic and zero-point Energies -818.905314 Eh
Sum of electronic and thermal Energies -818.889415 Eh
Sum of electronic and thermal Enthalpies -818.888471 Eh
Sum of electronic and thermal Free Energies -818.950646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9888 -1.3790 -0.4861 1.7651

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3151 -110.7766 -108.0195 -7.8011 -1.4458 -0.3602

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