GENERAL INFO

Title: t21
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/828
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: -2814.25124320 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0383 -11.2288 6.6001 14.8049

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.9291 -326.0227 -309.5366 25.9476 -12.5349 29.9980

JOB |

Energies

Energy Value Units
SCF Done: -2814.25124320 Eh
Zero-point correction 0.743513 Eh
Thermal correction to Energy 0.793044 Eh
Thermal correction to Enthalpy 0.793988 Eh
Thermal correction to Gibbs Free Energy 0.659140 Eh
Sum of electronic and zero-point Energies -2813.507730 Eh
Sum of electronic and thermal Energies -2813.458199 Eh
Sum of electronic and thermal Enthalpies -2813.457255 Eh
Sum of electronic and thermal Free Energies -2813.592103 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9245 -10.0108 7.5155 14.8154

Quadrupole moment

XX YY ZZ XY XZ YZ
-297.5531 -325.7470 -304.6587 26.4384 -12.2817 29.2991

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