GENERAL INFO

Title: t_3-4_nap
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Kuniyil, Rositha
Formula: C 51 H 40 O 4 P 2 Pd 1
Calculation type: Geometry optimization TS
Method(s): b97d - 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: -3077.72379132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4945 -1.3523 9.3062 13.3634

Quadrupole moment

XX YY ZZ XY XZ YZ
-314.3866 -304.9023 -347.8118 5.0666 8.0502 -2.3010

JOB |

Energies

Energy Value Units
SCF Done: -3077.72379132 Eh
Zero-point correction 0.750018 Eh
Thermal correction to Energy 0.801076 Eh
Thermal correction to Enthalpy 0.802020 Eh
Thermal correction to Gibbs Free Energy 0.663098 Eh
Sum of electronic and zero-point Energies -3076.973773 Eh
Sum of electronic and thermal Energies -3076.922715 Eh
Sum of electronic and thermal Enthalpies -3076.921771 Eh
Sum of electronic and thermal Free Energies -3077.060694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4945 -1.3523 9.3062 13.3633

Quadrupole moment

XX YY ZZ XY XZ YZ
-314.3867 -304.9022 -347.8116 5.0666 8.0500 -2.3012

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