GENERAL INFO

Title: TS2_R
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472143
Program: Gaussian 16 ES64L-G16RevC.01
Author: DeSnoo, William
Formula: C70H56Cs2NO8P2Pd
Calculation type: Geometry optimization TS
Method(s): RPBE1PBE - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -4202.26156578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6049 -5.0363 -7.5647 13.9661

Quadrupole moment

XX YY ZZ XY XZ YZ
-422.9674 -462.2966 -409.2144 45.0073 -12.0600 39.8056

JOB |

Energies

Energy Value Units
SCF Done: -4202.26156578 Eh
Zero-point correction 1.092098 Eh
Thermal correction to Energy 1.167807 Eh
Thermal correction to Enthalpy 1.168751 Eh
Thermal correction to Gibbs Free Energy 0.966935 Eh
Sum of electronic and zero-point Energies -4201.169468 Eh
Sum of electronic and thermal Energies -4201.093759 Eh
Sum of electronic and thermal Enthalpies -4201.092815 Eh
Sum of electronic and thermal Free Energies -4201.294630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6049 -5.0363 -7.5647 13.9661

Quadrupole moment

XX YY ZZ XY XZ YZ
-422.9674 -462.2965 -409.2144 45.0073 -12.0600 39.8056

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