GENERAL INFO

Title: TS2_SM14_OtherSide
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87736
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C14H25AuO2P
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Frozen section

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: -1175.98899166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1071 -1.7921 -1.6305 3.2109

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6730 -121.6977 -55.9828 -3.3272 12.3873 -7.0963

JOB |

Energies

Energy Value Units
SCF Done: -1175.98766721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8252 -1.8748 0.3396 4.2734

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6579 -121.1622 -47.9613 -2.8692 8.6020 -6.3604

JOB |

Energies

Energy Value Units
SCF Done: -1175.98766721 Eh
Zero-point correction 0.363317 Eh
Thermal correction to Energy 0.388960 Eh
Thermal correction to Enthalpy 0.389904 Eh
Thermal correction to Gibbs Free Energy 0.302990 Eh
Sum of electronic and zero-point Energies -1175.624350 Eh
Sum of electronic and thermal Energies -1175.598707 Eh
Sum of electronic and thermal Enthalpies -1175.597763 Eh
Sum of electronic and thermal Free Energies -1175.684677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8252 -1.8748 0.3396 4.2734

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6578 -121.1622 -47.9613 -2.8692 8.6020 -6.3605

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