GENERAL INFO

Title: 000163084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101070
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: -820.369231401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5980 1.4680 -0.7095 2.2830

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4871 -117.0648 -106.3494 -2.8080 5.6983 1.4852

JOB |

Energies

Energy Value Units
SCF Done: -820.369204175 Eh
Zero-point correction 0.303081 Eh
Thermal correction to Energy 0.322580 Eh
Thermal correction to Enthalpy 0.323524 Eh
Thermal correction to Gibbs Free Energy 0.252980 Eh
Sum of electronic and zero-point Energies -820.066123 Eh
Sum of electronic and thermal Energies -820.046624 Eh
Sum of electronic and thermal Enthalpies -820.045680 Eh
Sum of electronic and thermal Free Energies -820.116224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7819 -1.3825 -0.3534 2.2829

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8390 -115.0432 -106.9521 -8.4852 -1.8640 2.2945

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