GENERAL INFO

Title: /H2O2/12-hydride-shift TSH’-HRS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314258
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C20H17N2O3Pd
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: 1 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: -1234.92202483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8449 -2.4111 -0.8221 5.4738

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2014 -106.3932 -141.2440 9.0472 -19.5428 -2.5192

JOB |

Energies

Energy Value Units
SCF Done: -1234.92202483 Eh
Zero-point correction 0.336176 Eh
Thermal correction to Energy 0.357592 Eh
Thermal correction to Enthalpy 0.358536 Eh
Thermal correction to Gibbs Free Energy 0.283634 Eh
Sum of electronic and zero-point Energies -1234.585849 Eh
Sum of electronic and thermal Energies -1234.564433 Eh
Sum of electronic and thermal Enthalpies -1234.563489 Eh
Sum of electronic and thermal Free Energies -1234.638391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8449 -2.4111 -0.8221 5.4738

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2014 -106.3933 -141.2440 9.0472 -19.5428 -2.5192

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