GENERAL INFO

Title: t11´_nap
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8654
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: -3504.75768492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9140 9.4957 -2.4469 10.5582

Quadrupole moment

XX YY ZZ XY XZ YZ
-388.2804 -410.4113 -389.0857 0.4498 -3.6508 5.9129

JOB |

Energies

Energy Value Units
SCF Done: -3504.75768492 Eh
Zero-point correction 0.954666 Eh
Thermal correction to Energy 1.017022 Eh
Thermal correction to Enthalpy 1.017966 Eh
Thermal correction to Gibbs Free Energy 0.854594 Eh
Sum of electronic and zero-point Energies -3503.803019 Eh
Sum of electronic and thermal Energies -3503.740663 Eh
Sum of electronic and thermal Enthalpies -3503.739719 Eh
Sum of electronic and thermal Free Energies -3503.903091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9140 9.4957 -2.4469 10.5582

Quadrupole moment

XX YY ZZ XY XZ YZ
-388.2804 -410.4112 -389.0857 0.4497 -3.6507 5.9131

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