GENERAL INFO

Title: /Acetonitrile Reactive_Complex
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28473
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: -670.404384880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6489 -5.3526 1.5357 6.6575

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2637 -84.6805 -85.9205 -7.6067 -0.0710 -0.3398

JOB |

Energies

Energy Value Units
SCF Done: -670.404384880 Eh
Zero-point correction 0.240240 Eh
Thermal correction to Energy 0.255754 Eh
Thermal correction to Enthalpy 0.256698 Eh
Thermal correction to Gibbs Free Energy 0.194577 Eh
Sum of electronic and zero-point Energies -670.164145 Eh
Sum of electronic and thermal Energies -670.148631 Eh
Sum of electronic and thermal Enthalpies -670.147687 Eh
Sum of electronic and thermal Free Energies -670.209808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6489 -5.3526 1.5357 6.6575

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2637 -84.6805 -85.9205 -7.6067 -0.0710 -0.3398

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