GENERAL INFO

Title: 000263474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17N3O3
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: -932.467656437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0058 2.2856 -0.1957 2.5047

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1715 -117.6228 -111.8974 10.8593 9.0026 -2.0552

JOB |

Energies

Energy Value Units
SCF Done: -932.467590035 Eh
Zero-point correction 0.295166 Eh
Thermal correction to Energy 0.314810 Eh
Thermal correction to Enthalpy 0.315754 Eh
Thermal correction to Gibbs Free Energy 0.242627 Eh
Sum of electronic and zero-point Energies -932.172424 Eh
Sum of electronic and thermal Energies -932.152780 Eh
Sum of electronic and thermal Enthalpies -932.151836 Eh
Sum of electronic and thermal Free Energies -932.224963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3814 -2.3191 0.8635 2.5039

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0935 -124.0087 -110.9305 -8.9576 -5.4950 -1.5382

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