GENERAL INFO

Title: t17
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Kuniyil, Rositha
Formula: C 49 H 42 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: -3002.78059184 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
26.5487 13.0686 5.1070 30.0284

Quadrupole moment

XX YY ZZ XY XZ YZ
-417.5289 -333.6797 -312.7472 -78.8729 -37.6816 -6.2590

JOB |

Energies

Energy Value Units
SCF Done: -3002.78059184 Eh
Zero-point correction 0.762773 Eh
Thermal correction to Energy 0.813827 Eh
Thermal correction to Enthalpy 0.814771 Eh
Thermal correction to Gibbs Free Energy 0.678086 Eh
Sum of electronic and zero-point Energies -3002.017819 Eh
Sum of electronic and thermal Energies -3001.966765 Eh
Sum of electronic and thermal Enthalpies -3001.965821 Eh
Sum of electronic and thermal Free Energies -3002.102506 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
25.8995 15.2463 4.0144 30.3208

Quadrupole moment

XX YY ZZ XY XZ YZ
-413.6974 -347.7125 -306.2986 -85.8804 -32.8239 -9.6956

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