GENERAL INFO

Title: L5c_S1_DMM_TS_endo_S_trans
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9015
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: -3758.96401182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4247 13.4433 8.5243 16.5216

Quadrupole moment

XX YY ZZ XY XZ YZ
-392.6026 -461.5572 -435.4285 39.0554 18.9590 -52.2078

JOB |

Energies

Energy Value Units
SCF Done: -3758.96401182 Eh
Zero-point correction 1.163807 Eh
Thermal correction to Energy 1.236575 Eh
Thermal correction to Enthalpy 1.237519 Eh
Thermal correction to Gibbs Free Energy 1.052347 Eh
Sum of electronic and zero-point Energies -3757.800205 Eh
Sum of electronic and thermal Energies -3757.727437 Eh
Sum of electronic and thermal Enthalpies -3757.726493 Eh
Sum of electronic and thermal Free Energies -3757.911664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4247 13.4434 8.5243 16.5217

Quadrupole moment

XX YY ZZ XY XZ YZ
-392.6023 -461.5575 -435.4286 39.0554 18.9590 -52.2080

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