GENERAL INFO

Title: ts_2_path_b_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312125
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: -5922.60245068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1389 -1.2459 1.8547 9.4080

Quadrupole moment

XX YY ZZ XY XZ YZ
-634.0380 -607.7861 -675.2448 -21.0655 8.2016 17.7413

JOB |

Energies

Energy Value Units
SCF Done: -5922.60245068 Eh
Zero-point correction 1.286870 Eh
Thermal correction to Energy 1.405187 Eh
Thermal correction to Enthalpy 1.406337 Eh
Thermal correction to Gibbs Free Energy 1.131678 Eh
Sum of electronic and zero-point Energies -5921.315581 Eh
Sum of electronic and thermal Energies -5921.197263 Eh
Sum of electronic and thermal Enthalpies -5921.196113 Eh
Sum of electronic and thermal Free Energies -5921.470773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1387 -1.2456 1.8550 9.4079

Quadrupole moment

XX YY ZZ XY XZ YZ
-634.0361 -607.7873 -675.2451 -21.0672 8.2001 17.7412

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