GENERAL INFO

Title: 000236265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136533
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: -841.475779391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7732 -1.7235 0.7132 4.2090

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3131 -120.0100 -108.0714 -1.6086 -1.9330 -2.3305

JOB |

Energies

Energy Value Units
SCF Done: -841.475795884 Eh
Zero-point correction 0.314321 Eh
Thermal correction to Energy 0.333476 Eh
Thermal correction to Enthalpy 0.334421 Eh
Thermal correction to Gibbs Free Energy 0.266784 Eh
Sum of electronic and zero-point Energies -841.161475 Eh
Sum of electronic and thermal Energies -841.142319 Eh
Sum of electronic and thermal Enthalpies -841.141375 Eh
Sum of electronic and thermal Free Energies -841.209012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1102 0.6863 0.5915 4.2089

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7551 -116.3825 -108.3385 -11.4370 1.9215 2.1829

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