GENERAL INFO

Title: /TBHP/12-hydride-shift Jp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314222
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C16H17N2O2Pd
Calculation type: Geometry optimization Minimum
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: -1007.44050825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4572 0.5627 1.7488 9.6339

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1320 -91.9035 -137.4770 -12.6076 -0.9510 0.1382

JOB |

Energies

Energy Value Units
SCF Done: -1007.44050825 Eh
Zero-point correction 0.307195 Eh
Thermal correction to Energy 0.326117 Eh
Thermal correction to Enthalpy 0.327062 Eh
Thermal correction to Gibbs Free Energy 0.259630 Eh
Sum of electronic and zero-point Energies -1007.133314 Eh
Sum of electronic and thermal Energies -1007.114391 Eh
Sum of electronic and thermal Enthalpies -1007.113447 Eh
Sum of electronic and thermal Free Energies -1007.180878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4572 0.5627 1.7488 9.6339

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1320 -91.9035 -137.4770 -12.6076 -0.9510 0.1382

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