GENERAL INFO

Title: /Formamide TS_Peroxo_Break
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28352
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 Formamide
Eps= 108.940000
Eps(inf)= 2.094388

JOB |

Energies

Energy Value Units
SCF Done: -670.356984977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.2046 7.1519 1.5112 15.9751

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.0940 -85.4275 -88.6012 -7.5705 -4.2711 3.5296

JOB |

Energies

Energy Value Units
SCF Done: -670.356984977 Eh
Zero-point correction 0.237940 Eh
Thermal correction to Energy 0.252514 Eh
Thermal correction to Enthalpy 0.253458 Eh
Thermal correction to Gibbs Free Energy 0.194817 Eh
Sum of electronic and zero-point Energies -670.119045 Eh
Sum of electronic and thermal Energies -670.104471 Eh
Sum of electronic and thermal Enthalpies -670.103527 Eh
Sum of electronic and thermal Free Energies -670.162168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.2047 7.1519 1.5112 15.9751

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.0940 -85.4275 -88.6012 -7.5705 -4.2711 3.5296

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