GENERAL INFO

Title: ts_3_path_a_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312098
Program: Gaussian 16 ES64L-G16RevA.03
Author: Artigas Ruf, Albert
Formula: C58H49NO2P2RhS
Calculation type: Geometry optimization TS
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: -3636.14370614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2963 -2.6616 1.1798 2.9264

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.4348 -350.8072 -351.5418 -17.9142 -7.3702 4.1421

JOB |

Energies

Energy Value Units
SCF Done: -3636.14370614 Eh
Zero-point correction 0.903382 Eh
Thermal correction to Energy 0.986738 Eh
Thermal correction to Enthalpy 0.987888 Eh
Thermal correction to Gibbs Free Energy 0.771253 Eh
Sum of electronic and zero-point Energies -3635.240324 Eh
Sum of electronic and thermal Energies -3635.156968 Eh
Sum of electronic and thermal Enthalpies -3635.155818 Eh
Sum of electronic and thermal Free Energies -3635.372453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2963 -2.6615 1.1798 2.9263

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.4347 -350.8070 -351.5418 -17.9141 -7.3700 4.1422

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