GENERAL INFO

Title: t2-3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Kuniyil, Rositha
Formula: C 49 H 42 O 4 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: -3002.76590105 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.2442 9.5595 6.6620 24.2298

Quadrupole moment

XX YY ZZ XY XZ YZ
-419.9399 -312.9014 -311.9179 -46.5558 -46.9548 -4.8291

JOB |

Energies

Energy Value Units
SCF Done: -3002.76590105 Eh
Zero-point correction 0.760602 Eh
Thermal correction to Energy 0.811384 Eh
Thermal correction to Enthalpy 0.812328 Eh
Thermal correction to Gibbs Free Energy 0.674319 Eh
Sum of electronic and zero-point Energies -3002.005299 Eh
Sum of electronic and thermal Energies -3001.954517 Eh
Sum of electronic and thermal Enthalpies -3001.953573 Eh
Sum of electronic and thermal Free Energies -3002.091582 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.2919 9.0407 6.6530 23.1896

Quadrupole moment

XX YY ZZ XY XZ YZ
-417.0116 -312.5411 -312.1945 -42.9774 -46.4021 -4.5171

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