GENERAL INFO

Title: t10
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Kuniyil, Rositha
Formula: C 54 H 49 N 1 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: -3101.69786652 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9719 -2.8713 6.2004 7.9035

Quadrupole moment

XX YY ZZ XY XZ YZ
-352.1784 -343.4163 -343.2866 -1.7382 19.7392 6.4745

JOB |

Energies

Energy Value Units
SCF Done: -3101.69786652 Eh
Zero-point correction 0.861664 Eh
Thermal correction to Energy 0.917932 Eh
Thermal correction to Enthalpy 0.918876 Eh
Thermal correction to Gibbs Free Energy 0.768277 Eh
Sum of electronic and zero-point Energies -3100.836202 Eh
Sum of electronic and thermal Energies -3100.779935 Eh
Sum of electronic and thermal Enthalpies -3100.778991 Eh
Sum of electronic and thermal Free Energies -3100.929590 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9430 -4.0507 5.8066 7.6672

Quadrupole moment

XX YY ZZ XY XZ YZ
-350.6983 -345.0245 -344.1479 -5.5132 21.6024 7.0415

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