GENERAL INFO

Title: 000233740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22N2O4
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: -879.818129181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3139 -0.5907 0.0168 0.6692

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8759 -96.4016 -109.1059 -1.6051 9.2513 2.6448

JOB |

Energies

Energy Value Units
SCF Done: -879.818077852 Eh
Zero-point correction 0.338523 Eh
Thermal correction to Energy 0.359091 Eh
Thermal correction to Enthalpy 0.360035 Eh
Thermal correction to Gibbs Free Energy 0.286567 Eh
Sum of electronic and zero-point Energies -879.479555 Eh
Sum of electronic and thermal Energies -879.458987 Eh
Sum of electronic and thermal Enthalpies -879.458043 Eh
Sum of electronic and thermal Free Energies -879.531511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6643 -0.0671 -0.0438 0.6692

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2785 -105.3233 -105.8575 3.2830 3.0069 -9.5930

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