GENERAL INFO

Title: 1-CO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320200
Program: Gaussian 16 AM64L-G16RevC.01
Author: von Wolff, Niklas
Formula: C25H42NO2P2Rh
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

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Benzene
Eps= 2.270600
Eps(inf)= 2.253301

JOB |

Energies

Energy Value Units
SCF Done: -1975.42897066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1309 0.3735 2.3718 4.7779

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.5624 -230.3969 -223.4971 0.8841 -1.7683 -0.1596

JOB |

Energies

Energy Value Units
SCF Done: -1975.42897066 Eh
Zero-point correction 0.621782 Eh
Thermal correction to Energy 0.659710 Eh
Thermal correction to Enthalpy 0.660654 Eh
Thermal correction to Gibbs Free Energy 0.558086 Eh
Sum of electronic and zero-point Energies -1974.807189 Eh
Sum of electronic and thermal Energies -1974.769261 Eh
Sum of electronic and thermal Enthalpies -1974.768316 Eh
Sum of electronic and thermal Free Energies -1974.870884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1309 0.3735 2.3718 4.7780

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.5625 -230.3969 -223.4972 0.8841 -1.7683 -0.1595

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