GENERAL INFO

Title: TS2_SM7
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87729
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C16H25AuP
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: -1101.75620170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0109 -1.4096 2.4709 2.8448

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3013 -119.0245 -57.4867 1.3454 19.3571 -1.0531

JOB |

Energies

Energy Value Units
SCF Done: -1101.75517134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6342 -0.7802 4.4399 4.5523

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2215 -119.1827 -55.5378 1.7687 23.4726 -0.8856

JOB |

Energies

Energy Value Units
SCF Done: -1101.75517134 Eh
Zero-point correction 0.366285 Eh
Thermal correction to Energy 0.389379 Eh
Thermal correction to Enthalpy 0.390323 Eh
Thermal correction to Gibbs Free Energy 0.310719 Eh
Sum of electronic and zero-point Energies -1101.388886 Eh
Sum of electronic and thermal Energies -1101.365792 Eh
Sum of electronic and thermal Enthalpies -1101.364848 Eh
Sum of electronic and thermal Free Energies -1101.444453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6342 -0.7802 4.4399 4.5523

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2215 -119.1827 -55.5378 1.7687 23.4725 -0.8856

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