GENERAL INFO

Title: 000212381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H25N3O2
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: -785.919670985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2749 1.7861 1.0501 3.0770

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7860 -102.3219 -107.3489 10.8314 0.6829 -0.9531

JOB |

Energies

Energy Value Units
SCF Done: -785.919678400 Eh
Zero-point correction 0.368017 Eh
Thermal correction to Energy 0.387984 Eh
Thermal correction to Enthalpy 0.388928 Eh
Thermal correction to Gibbs Free Energy 0.317375 Eh
Sum of electronic and zero-point Energies -785.551662 Eh
Sum of electronic and thermal Energies -785.531695 Eh
Sum of electronic and thermal Enthalpies -785.530751 Eh
Sum of electronic and thermal Free Energies -785.602303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2846 1.7866 1.0276 3.0769

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1678 -102.3631 -107.3179 11.0063 0.6838 -0.9264

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