GENERAL INFO

Title: DAB-Me
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C4H8N2
Calculation type: Geometry optimization Minimum
Method(s): RBP86 - 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 SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -266.712719175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.9398 -40.8998 -36.8512 0.7146 0.0223 0.0177

JOB |

Energies

Energy Value Units
SCF Done: -266.712719175 Eh
Zero-point correction 0.115965 Eh
Thermal correction to Energy 0.123196 Eh
Thermal correction to Enthalpy 0.124140 Eh
Thermal correction to Gibbs Free Energy 0.085205 Eh
Sum of electronic and zero-point Energies -266.596754 Eh
Sum of electronic and thermal Energies -266.589523 Eh
Sum of electronic and thermal Enthalpies -266.588579 Eh
Sum of electronic and thermal Free Energies -266.627514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.9398 -40.8999 -36.8512 0.7146 0.0223 0.0177

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