GENERAL INFO

Title: t2´_nap
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8597
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: -3077.73347420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3993 -7.1463 -1.5550 7.3245

Quadrupole moment

XX YY ZZ XY XZ YZ
-296.3090 -354.4690 -319.7553 -1.0594 3.8389 -9.2615

JOB |

Energies

Energy Value Units
SCF Done: -3077.73347420 Eh
Zero-point correction 0.752745 Eh
Thermal correction to Energy 0.803375 Eh
Thermal correction to Enthalpy 0.804320 Eh
Thermal correction to Gibbs Free Energy 0.664917 Eh
Sum of electronic and zero-point Energies -3076.980729 Eh
Sum of electronic and thermal Energies -3076.930099 Eh
Sum of electronic and thermal Enthalpies -3076.929155 Eh
Sum of electronic and thermal Free Energies -3077.068558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3993 -7.1463 -1.5550 7.3244

Quadrupole moment

XX YY ZZ XY XZ YZ
-296.3093 -354.4688 -319.7553 -1.0594 3.8389 -9.2614

Report data Creative Commons License
This HTML file Creative Commons License