GENERAL INFO

Title: ts_1_common_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312112
Program: Gaussian 16 ES64L-G16RevB.01
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: -3636.12319537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2326 3.4825 -1.6173 3.8467

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.7270 -355.7218 -351.9312 24.8015 -2.3005 5.4871

JOB |

Energies

Energy Value Units
SCF Done: -3636.12319537 Eh
Zero-point correction 0.907897 Eh
Thermal correction to Energy 0.990584 Eh
Thermal correction to Enthalpy 0.991734 Eh
Thermal correction to Gibbs Free Energy 0.778148 Eh
Sum of electronic and zero-point Energies -3635.215298 Eh
Sum of electronic and thermal Energies -3635.132611 Eh
Sum of electronic and thermal Enthalpies -3635.131461 Eh
Sum of electronic and thermal Free Energies -3635.345048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2326 3.4825 -1.6172 3.8467

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.7275 -355.7219 -351.9314 24.8017 -2.3003 5.4870

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