GENERAL INFO

Title: L5b_S1_DMM_TS_exo_S
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Biosca, Maria
Formula: C 61 H 69 O 7 P 1 Pd 1 S 1
Calculation type: Geometry optimization TS
Method(s): RB3LYP
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

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -3758.96341677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7982 13.4260 -5.5974 15.6591

Quadrupole moment

XX YY ZZ XY XZ YZ
-394.6220 -460.9447 -425.5240 44.8210 -27.8163 28.1053

JOB |

Energies

Energy Value Units
SCF Done: -3758.96341677 Eh
Zero-point correction 1.163582 Eh
Thermal correction to Energy 1.236404 Eh
Thermal correction to Enthalpy 1.237348 Eh
Thermal correction to Gibbs Free Energy 1.051954 Eh
Sum of electronic and zero-point Energies -3757.799835 Eh
Sum of electronic and thermal Energies -3757.727013 Eh
Sum of electronic and thermal Enthalpies -3757.726069 Eh
Sum of electronic and thermal Free Energies -3757.911462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7983 13.4259 -5.5974 15.6591

Quadrupole moment

XX YY ZZ XY XZ YZ
-394.6217 -460.9442 -425.5238 44.8210 -27.8162 28.1054

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