GENERAL INFO

Title: 000214809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20N2O3
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: -841.479225547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0485 0.8405 -2.5384 3.3684

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1667 -117.6333 -98.0559 12.3941 25.3725 -4.7747

JOB |

Energies

Energy Value Units
SCF Done: -841.479161037 Eh
Zero-point correction 0.316221 Eh
Thermal correction to Energy 0.335783 Eh
Thermal correction to Enthalpy 0.336728 Eh
Thermal correction to Gibbs Free Energy 0.265149 Eh
Sum of electronic and zero-point Energies -841.162940 Eh
Sum of electronic and thermal Energies -841.143378 Eh
Sum of electronic and thermal Enthalpies -841.142433 Eh
Sum of electronic and thermal Free Energies -841.214012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8696 0.0687 -2.8009 3.3683

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5184 -121.6460 -100.6176 16.4133 22.6295 -2.7405

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