GENERAL INFO

Title: t_7-8_nap
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8601
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: -3504.73149888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7968 16.7469 4.8636 18.7165

Quadrupole moment

XX YY ZZ XY XZ YZ
-383.5457 -413.2216 -399.3633 -7.5697 2.6934 -28.6150

JOB |

Energies

Energy Value Units
SCF Done: -3504.73149887 Eh
Zero-point correction 0.948200 Eh
Thermal correction to Energy 1.010035 Eh
Thermal correction to Enthalpy 1.010979 Eh
Thermal correction to Gibbs Free Energy 0.849288 Eh
Sum of electronic and zero-point Energies -3503.783299 Eh
Sum of electronic and thermal Energies -3503.721464 Eh
Sum of electronic and thermal Enthalpies -3503.720520 Eh
Sum of electronic and thermal Free Energies -3503.882211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7968 16.7469 4.8636 18.7166

Quadrupole moment

XX YY ZZ XY XZ YZ
-383.5457 -413.2216 -399.3633 -7.5696 2.6935 -28.6150

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