GENERAL INFO

Title: t3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Kuniyil, Rositha
Formula: C 47 H 38 O 4 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: -2924.20712382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8605 14.9118 -8.3391 17.1068

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.0408 -348.4725 -300.8300 6.9411 -9.4683 21.7811

JOB |

Energies

Energy Value Units
SCF Done: -2924.20712382 Eh
Zero-point correction 0.708095 Eh
Thermal correction to Energy 0.756126 Eh
Thermal correction to Enthalpy 0.757070 Eh
Thermal correction to Gibbs Free Energy 0.625621 Eh
Sum of electronic and zero-point Energies -2923.499029 Eh
Sum of electronic and thermal Energies -2923.450998 Eh
Sum of electronic and thermal Enthalpies -2923.450054 Eh
Sum of electronic and thermal Free Energies -2923.581502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8605 14.9117 -8.3391 17.1067

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.0405 -348.4722 -300.8299 6.9410 -9.4683 21.7813

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