GENERAL INFO

Title: /Acetonitrile TS_Decomp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garay Ruiz, Diego
Formula: C10H15NO3
Calculation type: Geometry optimization TS
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: -670.516464331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6497 -7.5356 1.9636 12.3999

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7365 -95.3536 -78.9862 -10.1086 -0.5248 8.3065

JOB |

Energies

Energy Value Units
SCF Done: -670.516464331 Eh
Zero-point correction 0.237392 Eh
Thermal correction to Energy 0.252085 Eh
Thermal correction to Enthalpy 0.253029 Eh
Thermal correction to Gibbs Free Energy 0.194375 Eh
Sum of electronic and zero-point Energies -670.279072 Eh
Sum of electronic and thermal Energies -670.264379 Eh
Sum of electronic and thermal Enthalpies -670.263435 Eh
Sum of electronic and thermal Free Energies -670.322090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6497 -7.5356 1.9636 12.3999

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7365 -95.3536 -78.9862 -10.1086 -0.5248 8.3065

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