GENERAL INFO

Title: TS2f
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194798
Program: Gaussian 16 ES64L-G16RevA.03
Author: Deng, Chao
Formula: C19H25NO3PRh
Calculation type: Geometry optimization TS
Method(s): RM06
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1469.63448955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0715 0.1215 3.6962 4.2388

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4537 -152.8501 -169.3877 -10.4864 -2.6392 -4.4692

JOB |

Energies

Energy Value Units
SCF Done: -1469.63448955 Eh
Zero-point correction 0.403963 Eh
Thermal correction to Energy 0.429225 Eh
Thermal correction to Enthalpy 0.430170 Eh
Thermal correction to Gibbs Free Energy 0.350095 Eh
Sum of electronic and zero-point Energies -1469.230526 Eh
Sum of electronic and thermal Energies -1469.205264 Eh
Sum of electronic and thermal Enthalpies -1469.204320 Eh
Sum of electronic and thermal Free Energies -1469.284395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0715 0.1215 3.6962 4.2388

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4537 -152.8501 -169.3877 -10.4864 -2.6391 -4.4692

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