GENERAL INFO

Title: TS2_SM11iso
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87739
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C14H23AuN2O2P
Calculation type: Geometry optimization Minimum
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

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: -1284.29979259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8069 -3.8649 -4.8776 6.2753

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6680 -128.9825 -76.8514 1.9094 -4.8636 -4.2159

JOB |

Energies

Energy Value Units
SCF Done: -1284.29972725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6068 -3.7132 -5.5227 6.6826

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7993 -128.8685 -78.7140 1.9971 -5.2256 -3.7875

JOB |

Energies

Energy Value Units
SCF Done: -1284.29972725 Eh
Zero-point correction 0.354449 Eh
Thermal correction to Energy 0.379900 Eh
Thermal correction to Enthalpy 0.380845 Eh
Thermal correction to Gibbs Free Energy 0.294440 Eh
Sum of electronic and zero-point Energies -1283.945278 Eh
Sum of electronic and thermal Energies -1283.919827 Eh
Sum of electronic and thermal Enthalpies -1283.918883 Eh
Sum of electronic and thermal Free Energies -1284.005287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6068 -3.7132 -5.5227 6.6826

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7993 -128.8685 -78.7140 1.9971 -5.2256 -3.7875

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