GENERAL INFO

Title: IntA_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337471
Program: Gaussian 16 ES64L-G16RevC.02
Author: von Wolff, Niklas
Formula: C40H36FeN2P2Ru
Calculation type: Geometry optimization Minimum
Method(s): RM06L - Grimme-D3
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 TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -3695.17780765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1757 -4.1819 2.9855 5.1412

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.3300 -291.0311 -279.2463 9.2524 3.0627 9.5939

JOB |

Energies

Energy Value Units
SCF Done: -3695.17780765 Eh
Zero-point correction 0.648537 Eh
Thermal correction to Energy 0.688618 Eh
Thermal correction to Enthalpy 0.689562 Eh
Thermal correction to Gibbs Free Energy 0.575480 Eh
Sum of electronic and zero-point Energies -3694.529270 Eh
Sum of electronic and thermal Energies -3694.489190 Eh
Sum of electronic and thermal Enthalpies -3694.488246 Eh
Sum of electronic and thermal Free Energies -3694.602327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1757 -4.1819 2.9855 5.1412

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.3302 -291.0310 -279.2463 9.2523 3.0627 9.5940

Report data Creative Commons License
This HTML file Creative Commons License