GENERAL INFO

Title: ts_5_path_b_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312123
Program: Gaussian 16 ES64L-G16RevB.01
Author: Artigas Ruf, Albert
Formula: C118H49NO2P2RhS
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: -5922.64540974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.6446 2.5720 -1.2040 12.9596

Quadrupole moment

XX YY ZZ XY XZ YZ
-607.8539 -626.7436 -686.7751 -19.3289 13.8441 -12.5145

JOB |

Energies

Energy Value Units
SCF Done: -5922.64540974 Eh
Zero-point correction 1.285838 Eh
Thermal correction to Energy 1.403786 Eh
Thermal correction to Enthalpy 1.404936 Eh
Thermal correction to Gibbs Free Energy 1.131251 Eh
Sum of electronic and zero-point Energies -5921.359572 Eh
Sum of electronic and thermal Energies -5921.241623 Eh
Sum of electronic and thermal Enthalpies -5921.240473 Eh
Sum of electronic and thermal Free Energies -5921.514159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.6448 2.5718 -1.2044 12.9598

Quadrupole moment

XX YY ZZ XY XZ YZ
-607.8569 -626.7432 -686.7754 -19.3308 13.8429 -12.5143

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