GENERAL INFO

Title: t_8-9_nap
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Kuniyil, Rositha
Formula: C 64 H 52 O 3 P 2 Pd 1
Calculation type: Geometry optimization TS
Method(s): RB97D - Grimme-D2
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 (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -3504.75020366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0075 10.3080 13.1603 18.5356

Quadrupole moment

XX YY ZZ XY XZ YZ
-413.8036 -374.0994 -423.3335 16.3540 25.0003 -16.9570

JOB |

Energies

Energy Value Units
SCF Done: -3504.75020366 Eh
Zero-point correction 0.953927 Eh
Thermal correction to Energy 1.015271 Eh
Thermal correction to Enthalpy 1.016215 Eh
Thermal correction to Gibbs Free Energy 0.857652 Eh
Sum of electronic and zero-point Energies -3503.796277 Eh
Sum of electronic and thermal Energies -3503.734933 Eh
Sum of electronic and thermal Enthalpies -3503.733988 Eh
Sum of electronic and thermal Free Energies -3503.892552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0076 10.3080 13.1604 18.5357

Quadrupole moment

XX YY ZZ XY XZ YZ
-413.8038 -374.0992 -423.3336 16.3539 25.0003 -16.9567

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