GENERAL INFO

Title: TSE2biso
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87654
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: -1074.07569582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3395 -3.5315 -1.8471 7.4881

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9391 -101.4414 -29.2194 -2.9812 -36.1234 -10.9482

JOB |

Energies

Energy Value Units
SCF Done: -1074.07569582 Eh
Zero-point correction 0.265906 Eh
Thermal correction to Energy 0.286212 Eh
Thermal correction to Enthalpy 0.287156 Eh
Thermal correction to Gibbs Free Energy 0.213467 Eh
Sum of electronic and zero-point Energies -1073.809790 Eh
Sum of electronic and thermal Energies -1073.789484 Eh
Sum of electronic and thermal Enthalpies -1073.788540 Eh
Sum of electronic and thermal Free Energies -1073.862229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3395 -3.5315 -1.8471 7.4881

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9391 -101.4414 -29.2194 -2.9812 -36.1234 -10.9482

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