GENERAL INFO

Title: 000215067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19N3O3
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: -971.683007854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3228 4.5701 -0.4185 4.7761

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5201 -120.0958 -122.6920 -0.8347 -1.7121 -2.8266

JOB |

Energies

Energy Value Units
SCF Done: -971.683006718 Eh
Zero-point correction 0.325049 Eh
Thermal correction to Energy 0.344114 Eh
Thermal correction to Enthalpy 0.345058 Eh
Thermal correction to Gibbs Free Energy 0.276456 Eh
Sum of electronic and zero-point Energies -971.357958 Eh
Sum of electronic and thermal Energies -971.338892 Eh
Sum of electronic and thermal Enthalpies -971.337948 Eh
Sum of electronic and thermal Free Energies -971.406551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4315 -4.5440 -0.3378 4.7761

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9734 -120.0862 -122.7998 -1.4078 1.7322 2.7020

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