GENERAL INFO

Title: t7_nap
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8616
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: -3504.73674318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7441 13.3084 3.2167 16.2456

Quadrupole moment

XX YY ZZ XY XZ YZ
-387.0371 -400.2932 -396.3134 -8.6655 -0.1552 -19.0960

JOB |

Energies

Energy Value Units
SCF Done: -3504.73674318 Eh
Zero-point correction 0.951552 Eh
Thermal correction to Energy 1.014077 Eh
Thermal correction to Enthalpy 1.015022 Eh
Thermal correction to Gibbs Free Energy 0.850786 Eh
Sum of electronic and zero-point Energies -3503.785191 Eh
Sum of electronic and thermal Energies -3503.722666 Eh
Sum of electronic and thermal Enthalpies -3503.721722 Eh
Sum of electronic and thermal Free Energies -3503.885957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7441 13.3084 3.2167 16.2456

Quadrupole moment

XX YY ZZ XY XZ YZ
-387.0375 -400.2932 -396.3135 -8.6655 -0.1553 -19.0961

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