GENERAL INFO

Title: int_4_path_a_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312099
Program: Gaussian 16 ES64L-G16RevA.03
Author: Artigas Ruf, Albert
Formula: C58H49NO2P2RhS
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 363.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3636.21309395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2390 1.0571 -2.7858 3.7271

Quadrupole moment

XX YY ZZ XY XZ YZ
-283.7799 -349.9747 -349.5663 -2.2788 5.0074 -1.8595

JOB |

Energies

Energy Value Units
SCF Done: -3636.21309395 Eh
Zero-point correction 0.909942 Eh
Thermal correction to Energy 0.991826 Eh
Thermal correction to Enthalpy 0.992976 Eh
Thermal correction to Gibbs Free Energy 0.783526 Eh
Sum of electronic and zero-point Energies -3635.303152 Eh
Sum of electronic and thermal Energies -3635.221268 Eh
Sum of electronic and thermal Enthalpies -3635.220118 Eh
Sum of electronic and thermal Free Energies -3635.429568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2389 1.0571 -2.7859 3.7271

Quadrupole moment

XX YY ZZ XY XZ YZ
-283.7796 -349.9747 -349.5659 -2.2789 5.0073 -1.8593

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