GENERAL INFO

Title: 000229899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H28N2O4
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: -883.262918530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.0173 0.0013 2.0173

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2953 -122.4401 -120.4074 -0.0018 -3.1452 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -883.262924758 Eh
Zero-point correction 0.400500 Eh
Thermal correction to Energy 0.424543 Eh
Thermal correction to Enthalpy 0.425487 Eh
Thermal correction to Gibbs Free Energy 0.342607 Eh
Sum of electronic and zero-point Energies -882.862425 Eh
Sum of electronic and thermal Energies -882.838382 Eh
Sum of electronic and thermal Enthalpies -882.837437 Eh
Sum of electronic and thermal Free Energies -882.920318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.0173 0.0000 2.0173

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3774 -122.0622 -120.3247 0.0004 3.1063 -0.0001

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