GENERAL INFO

Title: t11_nap
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Kuniyil, Rositha
Formula: C 64 H 52 O 3 P 2 Pd 1
Calculation type: Geometry optimization Minimum
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: -3504.76148606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8706 10.7154 -0.4352 12.2259

Quadrupole moment

XX YY ZZ XY XZ YZ
-379.1506 -422.1793 -387.3947 -3.4593 3.7161 -2.1543

JOB |

Energies

Energy Value Units
SCF Done: -3504.76148606 Eh
Zero-point correction 0.954220 Eh
Thermal correction to Energy 1.016730 Eh
Thermal correction to Enthalpy 1.017674 Eh
Thermal correction to Gibbs Free Energy 0.852832 Eh
Sum of electronic and zero-point Energies -3503.807266 Eh
Sum of electronic and thermal Energies -3503.744756 Eh
Sum of electronic and thermal Enthalpies -3503.743812 Eh
Sum of electronic and thermal Free Energies -3503.908654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8706 10.7154 -0.4352 12.2259

Quadrupole moment

XX YY ZZ XY XZ YZ
-379.1506 -422.1794 -387.3946 -3.4593 3.7162 -2.1543

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