GENERAL INFO

Title: t9´_nap
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8650
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: -3504.75103608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7117 18.9115 4.2040 20.5028

Quadrupole moment

XX YY ZZ XY XZ YZ
-415.0793 -405.3747 -393.2007 32.7098 9.5300 -25.4761

JOB |

Energies

Energy Value Units
SCF Done: -3504.75103608 Eh
Zero-point correction 0.955035 Eh
Thermal correction to Energy 1.016877 Eh
Thermal correction to Enthalpy 1.017821 Eh
Thermal correction to Gibbs Free Energy 0.858321 Eh
Sum of electronic and zero-point Energies -3503.796001 Eh
Sum of electronic and thermal Energies -3503.734160 Eh
Sum of electronic and thermal Enthalpies -3503.733215 Eh
Sum of electronic and thermal Free Energies -3503.892715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7117 18.9115 4.2040 20.5028

Quadrupole moment

XX YY ZZ XY XZ YZ
-415.0799 -405.3748 -393.2011 32.7098 9.5302 -25.4761

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