GENERAL INFO

Title: 000286155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20N2O2
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: -766.348367838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6049 2.4843 2.3185 5.7230

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8404 -106.6674 -100.4979 -2.6150 -0.2064 0.1874

JOB |

Energies

Energy Value Units
SCF Done: -766.348402374 Eh
Zero-point correction 0.311514 Eh
Thermal correction to Energy 0.330162 Eh
Thermal correction to Enthalpy 0.331106 Eh
Thermal correction to Gibbs Free Energy 0.263958 Eh
Sum of electronic and zero-point Energies -766.036889 Eh
Sum of electronic and thermal Energies -766.018241 Eh
Sum of electronic and thermal Enthalpies -766.017296 Eh
Sum of electronic and thermal Free Energies -766.084444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6526 3.0817 1.2723 5.7238

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9653 -102.2705 -105.6086 3.0254 1.0652 -2.8430

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