GENERAL INFO

Title: 000209549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122862
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: -820.409749612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0210 2.1094 1.4226 2.7415

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1924 -101.3597 -110.6746 -12.6338 -9.5414 2.0462

JOB |

Energies

Energy Value Units
SCF Done: -820.409650028 Eh
Zero-point correction 0.307531 Eh
Thermal correction to Energy 0.323865 Eh
Thermal correction to Enthalpy 0.324809 Eh
Thermal correction to Gibbs Free Energy 0.263351 Eh
Sum of electronic and zero-point Energies -820.102119 Eh
Sum of electronic and thermal Energies -820.085785 Eh
Sum of electronic and thermal Enthalpies -820.084841 Eh
Sum of electronic and thermal Free Energies -820.146299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0347 2.2263 1.2203 2.7416

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3729 -100.7807 -111.3537 -13.0093 -7.9664 1.0256

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