GENERAL INFO

Title: /Methanol TS_Decomp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28290
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 Methanol
Eps= 32.613000
Eps(inf)= 1.765709

JOB |

Energies

Energy Value Units
SCF Done: -670.518325764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9381 -7.9337 2.1580 11.4286

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0039 -93.6955 -80.1555 -11.1322 -0.7630 8.3842

JOB |

Energies

Energy Value Units
SCF Done: -670.518325764 Eh
Zero-point correction 0.238852 Eh
Thermal correction to Energy 0.253474 Eh
Thermal correction to Enthalpy 0.254418 Eh
Thermal correction to Gibbs Free Energy 0.195864 Eh
Sum of electronic and zero-point Energies -670.279474 Eh
Sum of electronic and thermal Energies -670.264852 Eh
Sum of electronic and thermal Enthalpies -670.263908 Eh
Sum of electronic and thermal Free Energies -670.322462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9381 -7.9337 2.1580 11.4286

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0039 -93.6955 -80.1555 -11.1322 -0.7630 8.3842

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