GENERAL INFO

Title: t2a_nap
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Kuniyil, Rositha
Formula: C 51 H 40 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: -3077.72945598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2091 4.8425 1.0544 9.5891

Quadrupole moment

XX YY ZZ XY XZ YZ
-319.1110 -319.4604 -336.1412 -14.2138 -10.7720 -5.4739

JOB |

Energies

Energy Value Units
SCF Done: -3077.72945598 Eh
Zero-point correction 0.752339 Eh
Thermal correction to Energy 0.803015 Eh
Thermal correction to Enthalpy 0.803959 Eh
Thermal correction to Gibbs Free Energy 0.664083 Eh
Sum of electronic and zero-point Energies -3076.977117 Eh
Sum of electronic and thermal Energies -3076.926441 Eh
Sum of electronic and thermal Enthalpies -3076.925497 Eh
Sum of electronic and thermal Free Energies -3077.065373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2092 4.8426 1.0543 9.5892

Quadrupole moment

XX YY ZZ XY XZ YZ
-319.1105 -319.4601 -336.1409 -14.2137 -10.7722 -5.4739

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