GENERAL INFO

Title: ts_2_path_a_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312097
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: -3636.11718944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3837 -3.1365 1.9889 4.4131

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.6012 -354.8080 -353.5903 -19.5696 -3.5688 5.8469

JOB |

Energies

Energy Value Units
SCF Done: -3636.11718944 Eh
Zero-point correction 0.906078 Eh
Thermal correction to Energy 0.988587 Eh
Thermal correction to Enthalpy 0.989737 Eh
Thermal correction to Gibbs Free Energy 0.776775 Eh
Sum of electronic and zero-point Energies -3635.211112 Eh
Sum of electronic and thermal Energies -3635.128603 Eh
Sum of electronic and thermal Enthalpies -3635.127453 Eh
Sum of electronic and thermal Free Energies -3635.340414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3837 -3.1366 1.9889 4.4131

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.6014 -354.8081 -353.5902 -19.5697 -3.5690 5.8469

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