GENERAL INFO

Title: TSD2aiso
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87665
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C9H17AuN2O2P
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: -1090.05493597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7458 1.6078 7.9288 8.2764

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4161 -107.0552 -14.4274 3.0648 -9.9348 4.3779

JOB |

Energies

Energy Value Units
SCF Done: -1090.05493597 Eh
Zero-point correction 0.255592 Eh
Thermal correction to Energy 0.274519 Eh
Thermal correction to Enthalpy 0.275463 Eh
Thermal correction to Gibbs Free Energy 0.206939 Eh
Sum of electronic and zero-point Energies -1089.799344 Eh
Sum of electronic and thermal Energies -1089.780417 Eh
Sum of electronic and thermal Enthalpies -1089.779473 Eh
Sum of electronic and thermal Free Energies -1089.847997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7458 1.6078 7.9288 8.2764

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4160 -107.0552 -14.4274 3.0648 -9.9348 4.3779

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