GENERAL INFO

Title: /Ethanol Reactive_Complex
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garay Ruiz, Diego
Formula: C10H15NO3
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
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

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Ethanol
Eps= 24.852000
Eps(inf)= 1.852593

JOB |

Energies

Energy Value Units
SCF Done: -670.407954634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5934 -5.4843 0.0789 6.0671

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3526 -80.0205 -80.6311 -2.5409 -5.2206 -3.6423

JOB |

Energies

Energy Value Units
SCF Done: -670.407954634 Eh
Zero-point correction 0.240354 Eh
Thermal correction to Energy 0.255753 Eh
Thermal correction to Enthalpy 0.256697 Eh
Thermal correction to Gibbs Free Energy 0.195632 Eh
Sum of electronic and zero-point Energies -670.167600 Eh
Sum of electronic and thermal Energies -670.152202 Eh
Sum of electronic and thermal Enthalpies -670.151258 Eh
Sum of electronic and thermal Free Energies -670.212323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5934 -5.4843 0.0789 6.0671

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3526 -80.0205 -80.6311 -2.5409 -5.2207 -3.6423

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