GENERAL INFO

Title: /Dichloromethane TS_Decomp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28380
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -670.515499573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5502 -7.3501 1.9596 12.2094

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0076 -93.6924 -80.0823 -10.0044 0.4974 8.7479

JOB |

Energies

Energy Value Units
SCF Done: -670.515499573 Eh
Zero-point correction 0.237604 Eh
Thermal correction to Energy 0.252224 Eh
Thermal correction to Enthalpy 0.253168 Eh
Thermal correction to Gibbs Free Energy 0.194680 Eh
Sum of electronic and zero-point Energies -670.277895 Eh
Sum of electronic and thermal Energies -670.263275 Eh
Sum of electronic and thermal Enthalpies -670.262331 Eh
Sum of electronic and thermal Free Energies -670.320819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5502 -7.3501 1.9596 12.2094

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0076 -93.6924 -80.0823 -10.0044 0.4974 8.7479

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