GENERAL INFO

Title: 000286304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19N3O3
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: -895.533789357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1822 -1.5669 -2.8500 3.4605

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2931 -110.2283 -117.1758 9.2256 16.2522 -3.6949

JOB |

Energies

Energy Value Units
SCF Done: -895.533809038 Eh
Zero-point correction 0.309019 Eh
Thermal correction to Energy 0.329186 Eh
Thermal correction to Enthalpy 0.330130 Eh
Thermal correction to Gibbs Free Energy 0.256966 Eh
Sum of electronic and zero-point Energies -895.224790 Eh
Sum of electronic and thermal Energies -895.204623 Eh
Sum of electronic and thermal Enthalpies -895.203679 Eh
Sum of electronic and thermal Free Energies -895.276843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1816 -3.2447 -0.2345 3.4611

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6571 -117.6692 -108.9994 17.5126 0.6032 -3.1014

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