GENERAL INFO

Title: IM7O
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472137
Program: Gaussian 16 ES64L-G16RevC.01
Author: DeSnoo, William
Formula: C55H49NOP2Pd
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -3061.40039959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5724 0.8777 6.7488 7.6862

Quadrupole moment

XX YY ZZ XY XZ YZ
-341.2439 -328.3233 -355.4593 -3.1490 -13.0697 -1.0566

JOB |

Energies

Energy Value Units
SCF Done: -3061.40039959 Eh
Zero-point correction 0.889049 Eh
Thermal correction to Energy 0.943474 Eh
Thermal correction to Enthalpy 0.944419 Eh
Thermal correction to Gibbs Free Energy 0.792153 Eh
Sum of electronic and zero-point Energies -3060.511351 Eh
Sum of electronic and thermal Energies -3060.456925 Eh
Sum of electronic and thermal Enthalpies -3060.455981 Eh
Sum of electronic and thermal Free Energies -3060.608247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5724 0.8776 6.7488 7.6862

Quadrupole moment

XX YY ZZ XY XZ YZ
-341.2440 -328.3234 -355.4594 -3.1490 -13.0697 -1.0565

Report data Creative Commons License
This HTML file Creative Commons License