GENERAL INFO

Title: L5b_S1_DMM_olefin_endo_S_trans
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9042
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 Minimum
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: -3758.98947750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2305 3.1284 -3.3416 4.5833

Quadrupole moment

XX YY ZZ XY XZ YZ
-385.2665 -403.7858 -439.2319 1.0168 -2.3609 23.0630

JOB |

Energies

Energy Value Units
SCF Done: -3758.98947750 Eh
Zero-point correction 1.166629 Eh
Thermal correction to Energy 1.239096 Eh
Thermal correction to Enthalpy 1.240040 Eh
Thermal correction to Gibbs Free Energy 1.054617 Eh
Sum of electronic and zero-point Energies -3757.822848 Eh
Sum of electronic and thermal Energies -3757.750382 Eh
Sum of electronic and thermal Enthalpies -3757.749437 Eh
Sum of electronic and thermal Free Energies -3757.934861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2305 3.1284 -3.3416 4.5833

Quadrupole moment

XX YY ZZ XY XZ YZ
-385.2667 -403.7859 -439.2319 1.0168 -2.3609 23.0628

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