GENERAL INFO

Title: para-TS2-HD-Ph
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322274
Program: Gaussian 16 EM64L-G16RevC.01
Author: Oliveira, Daniel
Formula: C27H26N4O6Pd
Calculation type: Geometry optimization TS
Method(s): RM06L
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
Atomic radii SMD-Coulomb.
Solvent 2-Methyl-1-Propanol
Eps= 16.777000
Eps(inf)= 1.947420

JOB |

Energies

Energy Value Units
SCF Done: -1841.51140280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0018 11.4578 9.9392 16.3123

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.8472 -157.1207 -254.6922 6.7786 -30.9327 6.2350

JOB |

Energies

Energy Value Units
SCF Done: -1841.51140280 Eh
Zero-point correction 0.488789 Eh
Thermal correction to Energy 0.525052 Eh
Thermal correction to Enthalpy 0.525996 Eh
Thermal correction to Gibbs Free Energy 0.415722 Eh
Sum of electronic and zero-point Energies -1841.022614 Eh
Sum of electronic and thermal Energies -1840.986351 Eh
Sum of electronic and thermal Enthalpies -1840.985407 Eh
Sum of electronic and thermal Free Energies -1841.095681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0018 11.4578 9.9392 16.3123

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.8471 -157.1207 -254.6922 6.7784 -30.9326 6.2351

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