GENERAL INFO

Title: TS2_SM7_OtherSide
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87727
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C16H25AuP
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3
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 UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1101.75570298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0791 1.4881 2.6106 6.7812

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7066 -123.7372 -54.2925 -4.4243 -2.0182 -5.3538

JOB |

Energies

Energy Value Units
SCF Done: -1101.75570298 Eh
Zero-point correction 0.366030 Eh
Thermal correction to Energy 0.389567 Eh
Thermal correction to Enthalpy 0.390511 Eh
Thermal correction to Gibbs Free Energy 0.309556 Eh
Sum of electronic and zero-point Energies -1101.389673 Eh
Sum of electronic and thermal Energies -1101.366136 Eh
Sum of electronic and thermal Enthalpies -1101.365192 Eh
Sum of electronic and thermal Free Energies -1101.446147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0791 1.4881 2.6106 6.7812

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7066 -123.7372 -54.2926 -4.4243 -2.0181 -5.3538

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