GENERAL INFO

Title: TS2O
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472149
Program: Gaussian 16 ES64L-G16RevC.01
Author: DeSnoo, William
Formula: C56H50Cs2NO4P2Pd
Calculation type: Geometry optimization Minimum
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

Frozen section

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: -3365.73348251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.4055 -20.6408 -12.4322 27.5737

Quadrupole moment

XX YY ZZ XY XZ YZ
-385.9601 -275.7314 -338.2264 -22.8536 7.6117 48.0520

JOB |

Energies

Energy Value Units
SCF Done: -3365.73320428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.3134 -20.1995 -12.5932 26.7999

Quadrupole moment

XX YY ZZ XY XZ YZ
-386.2229 -276.3474 -336.6718 -23.2376 9.8242 46.6432

JOB |

Energies

Energy Value Units
SCF Done: -3365.73320428 Eh
Zero-point correction 0.916949 Eh
Thermal correction to Energy 0.980525 Eh
Thermal correction to Enthalpy 0.981469 Eh
Thermal correction to Gibbs Free Energy 0.806731 Eh
Sum of electronic and zero-point Energies -3364.816255 Eh
Sum of electronic and thermal Energies -3364.752679 Eh
Sum of electronic and thermal Enthalpies -3364.751735 Eh
Sum of electronic and thermal Free Energies -3364.926473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.3134 -20.1995 -12.5932 26.7999

Quadrupole moment

XX YY ZZ XY XZ YZ
-386.2229 -276.3475 -336.6718 -23.2376 9.8242 46.6432

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