GENERAL INFO

Title: SM11
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88093
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C2H6N2O2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -339.760745270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4409 -1.1921 -0.9340 1.5773

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.6309 -37.2505 -30.1336 0.3876 -0.7015 1.9980

JOB |

Energies

Energy Value Units
SCF Done: -339.760745270 Eh
Zero-point correction 0.096999 Eh
Thermal correction to Energy 0.104148 Eh
Thermal correction to Enthalpy 0.105092 Eh
Thermal correction to Gibbs Free Energy 0.066061 Eh
Sum of electronic and zero-point Energies -339.663747 Eh
Sum of electronic and thermal Energies -339.656597 Eh
Sum of electronic and thermal Enthalpies -339.655653 Eh
Sum of electronic and thermal Free Energies -339.694684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4409 -1.1921 -0.9340 1.5773

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.6309 -37.2505 -30.1336 0.3876 -0.7015 1.9980

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