GENERAL INFO

Title: L5c_S1_DMM_TS_endo
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9017
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: -3758.95966905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4516 14.7897 -1.6224 15.5301

Quadrupole moment

XX YY ZZ XY XZ YZ
-394.2418 -471.4903 -409.3439 -62.3542 4.4858 13.9624

JOB |

Energies

Energy Value Units
SCF Done: -3758.95966905 Eh
Zero-point correction 1.163325 Eh
Thermal correction to Energy 1.236260 Eh
Thermal correction to Enthalpy 1.237204 Eh
Thermal correction to Gibbs Free Energy 1.050045 Eh
Sum of electronic and zero-point Energies -3757.796344 Eh
Sum of electronic and thermal Energies -3757.723409 Eh
Sum of electronic and thermal Enthalpies -3757.722465 Eh
Sum of electronic and thermal Free Energies -3757.909624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4516 14.7897 -1.6224 15.5301

Quadrupole moment

XX YY ZZ XY XZ YZ
-394.2419 -471.4903 -409.3441 -62.3544 4.4857 13.9623

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