GENERAL INFO

Title: 000274700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169678
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: -841.514613867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7660 -0.4464 0.2205 1.8349

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1127 -116.9886 -116.5995 -2.4694 -1.5065 1.4398

JOB |

Energies

Energy Value Units
SCF Done: -841.514633634 Eh
Zero-point correction 0.315823 Eh
Thermal correction to Energy 0.335528 Eh
Thermal correction to Enthalpy 0.336472 Eh
Thermal correction to Gibbs Free Energy 0.265580 Eh
Sum of electronic and zero-point Energies -841.198810 Eh
Sum of electronic and thermal Energies -841.179105 Eh
Sum of electronic and thermal Enthalpies -841.178161 Eh
Sum of electronic and thermal Free Energies -841.249053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7832 0.3913 0.1831 1.8348

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5736 -116.8256 -116.6840 -2.8543 1.2285 -1.4280

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