GENERAL INFO

Title: /ACET/OPTFREQ A3PA4
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1022
Program: Gaussian 09 AM64L-G09RevD.01
Author: Artigas, Albert
Formula: C 40 H 34 Cl 1 P 2 Rh 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2798.07086484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6868 5.9070 -0.9445 6.0214

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.4909 -285.6882 -272.6193 -2.3070 2.0468 -5.5840

JOB |

Energies

Energy Value Units
SCF Done: -2798.07086484 Eh
Zero-point correction 0.610896 Eh
Thermal correction to Energy 0.652074 Eh
Thermal correction to Enthalpy 0.653018 Eh
Thermal correction to Gibbs Free Energy 0.535667 Eh
Sum of electronic and zero-point Energies -2797.459968 Eh
Sum of electronic and thermal Energies -2797.418791 Eh
Sum of electronic and thermal Enthalpies -2797.417847 Eh
Sum of electronic and thermal Free Energies -2797.535198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5887 5.9326 -0.7819 6.0128

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.2852 -286.2039 -272.4068 -2.2116 1.9622 -6.2679

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