GENERAL INFO

Title: L5b_S1_DMM_TS_endo_S_trans
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9050
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: -3758.95332950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6178 -15.1642 -0.3279 16.9732

Quadrupole moment

XX YY ZZ XY XZ YZ
-367.1654 -489.1603 -432.1225 -39.8362 -7.3399 -10.3332

JOB |

Energies

Energy Value Units
SCF Done: -3758.95332950 Eh
Zero-point correction 1.163568 Eh
Thermal correction to Energy 1.236276 Eh
Thermal correction to Enthalpy 1.237220 Eh
Thermal correction to Gibbs Free Energy 1.051772 Eh
Sum of electronic and zero-point Energies -3757.789762 Eh
Sum of electronic and thermal Energies -3757.717053 Eh
Sum of electronic and thermal Enthalpies -3757.716109 Eh
Sum of electronic and thermal Free Energies -3757.901557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6178 -15.1641 -0.3279 16.9732

Quadrupole moment

XX YY ZZ XY XZ YZ
-367.1652 -489.1601 -432.1226 -39.8362 -7.3399 -10.3330

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