GENERAL INFO

Title: t14
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/805
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: -3002.76943090 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
27.8404 9.1783 6.9916 30.1365

Quadrupole moment

XX YY ZZ XY XZ YZ
-430.9470 -312.3600 -318.2496 -51.8425 -45.0067 -12.2084

JOB |

Energies

Energy Value Units
SCF Done: -3002.76943090 Eh
Zero-point correction 0.761804 Eh
Thermal correction to Energy 0.813143 Eh
Thermal correction to Enthalpy 0.814088 Eh
Thermal correction to Gibbs Free Energy 0.675830 Eh
Sum of electronic and zero-point Energies -3002.007627 Eh
Sum of electronic and thermal Energies -3001.956288 Eh
Sum of electronic and thermal Enthalpies -3001.955343 Eh
Sum of electronic and thermal Free Energies -3002.093600 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
28.3011 8.1827 7.6786 30.4445

Quadrupole moment

XX YY ZZ XY XZ YZ
-445.5132 -306.8450 -312.0358 -46.1903 -53.2439 -10.8112

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