GENERAL INFO

Title: TSE2b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87655
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C10H18AuNO2P
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: -1074.07566533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1228 -5.4170 -1.5263 7.6103

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3991 -106.7620 -25.7338 -7.1637 -29.9408 -17.7015

JOB |

Energies

Energy Value Units
SCF Done: -1074.07566533 Eh
Zero-point correction 0.265767 Eh
Thermal correction to Energy 0.286147 Eh
Thermal correction to Enthalpy 0.287092 Eh
Thermal correction to Gibbs Free Energy 0.213224 Eh
Sum of electronic and zero-point Energies -1073.809898 Eh
Sum of electronic and thermal Energies -1073.789518 Eh
Sum of electronic and thermal Enthalpies -1073.788574 Eh
Sum of electronic and thermal Free Energies -1073.862441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1228 -5.4170 -1.5263 7.6103

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3990 -106.7619 -25.7339 -7.1637 -29.9408 -17.7015

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