GENERAL INFO

Title: TSE2_SM5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87648
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C14H21AuP
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: -1023.11071178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5732 1.3849 -0.9606 2.3056

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4286 -105.8070 -44.3700 0.5626 -7.1374 0.6199

JOB |

Energies

Energy Value Units
SCF Done: -1023.11071178 Eh
Zero-point correction 0.309667 Eh
Thermal correction to Energy 0.330160 Eh
Thermal correction to Enthalpy 0.331104 Eh
Thermal correction to Gibbs Free Energy 0.255944 Eh
Sum of electronic and zero-point Energies -1022.801044 Eh
Sum of electronic and thermal Energies -1022.780552 Eh
Sum of electronic and thermal Enthalpies -1022.779608 Eh
Sum of electronic and thermal Free Energies -1022.854768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5732 1.3849 -0.9606 2.3056

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4286 -105.8070 -44.3700 0.5626 -7.1373 0.6199

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