GENERAL INFO

Title: /Acetonitrile Py_Add_Prod
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28467
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 Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -670.504301737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9840 -3.0684 -0.8019 3.3206

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5263 -88.3693 -75.8642 -7.3151 3.2856 -1.4353

JOB |

Energies

Energy Value Units
SCF Done: -670.504301737 Eh
Zero-point correction 0.243999 Eh
Thermal correction to Energy 0.258133 Eh
Thermal correction to Enthalpy 0.259077 Eh
Thermal correction to Gibbs Free Energy 0.202419 Eh
Sum of electronic and zero-point Energies -670.260302 Eh
Sum of electronic and thermal Energies -670.246169 Eh
Sum of electronic and thermal Enthalpies -670.245224 Eh
Sum of electronic and thermal Free Energies -670.301883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9840 -3.0684 -0.8019 3.3206

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5263 -88.3693 -75.8642 -7.3151 3.2856 -1.4353

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