GENERAL INFO

Title: ts_4_path_b_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312116
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: -5922.64551760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0496 1.1538 -2.2299 10.3585

Quadrupole moment

XX YY ZZ XY XZ YZ
-632.2707 -618.4137 -679.1272 -9.7278 15.2598 -12.5623

JOB |

Energies

Energy Value Units
SCF Done: -5922.64551760 Eh
Zero-point correction 1.286486 Eh
Thermal correction to Energy 1.404638 Eh
Thermal correction to Enthalpy 1.405788 Eh
Thermal correction to Gibbs Free Energy 1.132137 Eh
Sum of electronic and zero-point Energies -5921.359032 Eh
Sum of electronic and thermal Energies -5921.240880 Eh
Sum of electronic and thermal Enthalpies -5921.239730 Eh
Sum of electronic and thermal Free Energies -5921.513380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0497 1.1537 -2.2300 10.3586

Quadrupole moment

XX YY ZZ XY XZ YZ
-632.2722 -618.4139 -679.1273 -9.7279 15.2600 -12.5621

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