GENERAL INFO

Title: t17-18
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Kuniyil, Rositha
Formula: C 49 H 42 O 4 P 2 Pd 1
Calculation type: Geometry optimization TS
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: -3002.74689844 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.9685 -12.0939 0.4569 17.7384

Quadrupole moment

XX YY ZZ XY XZ YZ
-343.6173 -348.7216 -313.0998 -49.9320 8.6880 -1.6343

JOB |

Energies

Energy Value Units
SCF Done: -3002.74689844 Eh
Zero-point correction 0.757008 Eh
Thermal correction to Energy 0.809668 Eh
Thermal correction to Enthalpy 0.810612 Eh
Thermal correction to Gibbs Free Energy 0.666970 Eh
Sum of electronic and zero-point Energies -3001.989890 Eh
Sum of electronic and thermal Energies -3001.937231 Eh
Sum of electronic and thermal Enthalpies -3001.936286 Eh
Sum of electronic and thermal Free Energies -3002.079928 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6275 -7.9342 -0.7861 12.5004

Quadrupole moment

XX YY ZZ XY XZ YZ
-340.7397 -331.2004 -314.4596 -35.3631 3.9110 -8.1502

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