GENERAL INFO

Title: TS(2-4)b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5516
Program: Gaussian 09 EM64L-G09RevD.01
Author: de Orbe, M. Elena
Formula: C 20 H 25 Au 1 P 1
Calculation type: Geometry optimization TS
Method(s): RM06
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

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

JOB |

Energies

Energy Value Units
SCF Done: -1253.46491319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6403 1.1088 7.9550 8.1977

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8186 -133.1416 -100.6745 -7.1599 -24.4530 6.9060

JOB |

Energies

Energy Value Units
SCF Done: -1253.46491319 Eh
Zero-point correction 0.388042 Eh
Thermal correction to Energy 0.413025 Eh
Thermal correction to Enthalpy 0.413969 Eh
Thermal correction to Gibbs Free Energy 0.331008 Eh
Sum of electronic and zero-point Energies -1253.076871 Eh
Sum of electronic and thermal Energies -1253.051888 Eh
Sum of electronic and thermal Enthalpies -1253.050944 Eh
Sum of electronic and thermal Free Energies -1253.133906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6403 1.1087 7.9550 8.1977

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8186 -133.1416 -100.6744 -7.1598 -24.4530 6.9059

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