GENERAL INFO

Title: /FormicAcid TS_Decomp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28340
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 FormicAcid
Eps= 51.100000
Eps(inf)= 1.880738

JOB |

Energies

Energy Value Units
SCF Done: -670.507806149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6694 -7.8671 2.2208 11.2091

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7218 -92.1455 -81.5606 -10.8444 -0.8808 8.4622

JOB |

Energies

Energy Value Units
SCF Done: -670.507806149 Eh
Zero-point correction 0.239154 Eh
Thermal correction to Energy 0.253656 Eh
Thermal correction to Enthalpy 0.254600 Eh
Thermal correction to Gibbs Free Energy 0.196626 Eh
Sum of electronic and zero-point Energies -670.268652 Eh
Sum of electronic and thermal Energies -670.254150 Eh
Sum of electronic and thermal Enthalpies -670.253206 Eh
Sum of electronic and thermal Free Energies -670.311181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6694 -7.8671 2.2208 11.2091

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7218 -92.1455 -81.5605 -10.8444 -0.8808 8.4622

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