GENERAL INFO

Title: t20
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Kuniyil, Rositha
Formula: C 48 H 42 O 2 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: -2814.25361411 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5877 11.3643 5.3034 14.1658

Quadrupole moment

XX YY ZZ XY XZ YZ
-283.0994 -336.1876 -303.7695 20.4265 3.4652 -27.3500

JOB |

Energies

Energy Value Units
SCF Done: -2814.25361411 Eh
Zero-point correction 0.745179 Eh
Thermal correction to Energy 0.794225 Eh
Thermal correction to Enthalpy 0.795169 Eh
Thermal correction to Gibbs Free Energy 0.662160 Eh
Sum of electronic and zero-point Energies -2813.508435 Eh
Sum of electronic and thermal Energies -2813.459389 Eh
Sum of electronic and thermal Enthalpies -2813.458445 Eh
Sum of electronic and thermal Free Energies -2813.591454 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8756 13.0397 3.7801 15.2183

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.8825 -344.3640 -298.0473 29.4184 3.8950 -20.2955

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