GENERAL INFO

Title: 000181285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 3 O 2
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: -820.370554465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0805 0.6847 -0.3920 3.1799

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1895 -112.6715 -114.3680 -7.0756 9.5423 4.3440

JOB |

Energies

Energy Value Units
SCF Done: -820.370533289 Eh
Zero-point correction 0.303024 Eh
Thermal correction to Energy 0.322526 Eh
Thermal correction to Enthalpy 0.323470 Eh
Thermal correction to Gibbs Free Energy 0.254123 Eh
Sum of electronic and zero-point Energies -820.067509 Eh
Sum of electronic and thermal Energies -820.048007 Eh
Sum of electronic and thermal Enthalpies -820.047063 Eh
Sum of electronic and thermal Free Energies -820.116410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0596 0.6973 0.5167 3.1803

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2142 -116.0639 -110.7360 10.8132 -0.8165 -4.4386

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