GENERAL INFO

Title: TSE4-chair
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87635
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: -1074.09011569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1671 0.1384 -4.1164 10.0499

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5874 -101.4201 -39.9280 -3.0567 -35.6890 -3.1525

JOB |

Energies

Energy Value Units
SCF Done: -1074.09011569 Eh
Zero-point correction 0.269677 Eh
Thermal correction to Energy 0.288176 Eh
Thermal correction to Enthalpy 0.289120 Eh
Thermal correction to Gibbs Free Energy 0.220382 Eh
Sum of electronic and zero-point Energies -1073.820438 Eh
Sum of electronic and thermal Energies -1073.801940 Eh
Sum of electronic and thermal Enthalpies -1073.800996 Eh
Sum of electronic and thermal Free Energies -1073.869734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1671 0.1384 -4.1164 10.0499

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5874 -101.4200 -39.9280 -3.0567 -35.6890 -3.1525

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