GENERAL INFO

Title: /OPTFREQ TS_A2A3PP_ENDO
Browse item: https://iochem.udg.edu:8443/browse/handle/100/685
Program: Gaussian 09 ES64L-G09RevE.01
Author: Artigas, Albert
Formula: C 64 H 57 N 1 O 4 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: -4020.08087398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9027 1.3936 -0.7827 1.8356

Quadrupole moment

XX YY ZZ XY XZ YZ
-375.9274 -352.5247 -415.2898 27.2273 13.6186 -10.0762

JOB |

Energies

Energy Value Units
SCF Done: -4020.08087398 Eh
Zero-point correction 1.042242 Eh
Thermal correction to Energy 1.106880 Eh
Thermal correction to Enthalpy 1.107824 Eh
Thermal correction to Gibbs Free Energy 0.942224 Eh
Sum of electronic and zero-point Energies -4019.038632 Eh
Sum of electronic and thermal Energies -4018.973994 Eh
Sum of electronic and thermal Enthalpies -4018.973050 Eh
Sum of electronic and thermal Free Energies -4019.138650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9027 1.3935 -0.7826 1.8356

Quadrupole moment

XX YY ZZ XY XZ YZ
-375.9274 -352.5245 -415.2897 27.2273 13.6187 -10.0763

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