GENERAL INFO

Title: /OPTFREQ TS_A2A3
Browse item: https://iochem.udg.edu:8443/browse/handle/100/686
Program: Gaussian 09 ES64L-G09RevE.01
Author: Artigas, Albert
Formula: C 59 H 49 N 1 O 2 P 2 Rh 1 S 1
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 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: -3674.25695814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7413 2.4063 3.5133 4.3224

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.8408 -354.9933 -361.6610 -18.2895 -1.6836 -5.6480

JOB |

Energies

Energy Value Units
SCF Done: -3674.25695814 Eh
Zero-point correction 0.915299 Eh
Thermal correction to Energy 0.971653 Eh
Thermal correction to Enthalpy 0.972598 Eh
Thermal correction to Gibbs Free Energy 0.823434 Eh
Sum of electronic and zero-point Energies -3673.341659 Eh
Sum of electronic and thermal Energies -3673.285305 Eh
Sum of electronic and thermal Enthalpies -3673.284360 Eh
Sum of electronic and thermal Free Energies -3673.433524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7413 2.4063 3.5133 4.3224

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.8402 -354.9930 -361.6606 -18.2896 -1.6835 -5.6482

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