GENERAL INFO

Title: TS2_SM15
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87735
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C22H25AuN2OP
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: -1515.10587325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4534 -5.3257 4.2459 9.3828

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8886 -159.1335 -63.2312 -13.1216 4.2514 -11.7134

JOB |

Energies

Energy Value Units
SCF Done: -1515.10586687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3958 -5.3279 4.4534 9.4406

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6480 -159.0836 -63.2911 -13.2239 4.4144 -11.5309

JOB |

Energies

Energy Value Units
SCF Done: -1515.10586687 Eh
Zero-point correction 0.419787 Eh
Thermal correction to Energy 0.447667 Eh
Thermal correction to Enthalpy 0.448612 Eh
Thermal correction to Gibbs Free Energy 0.358415 Eh
Sum of electronic and zero-point Energies -1514.686080 Eh
Sum of electronic and thermal Energies -1514.658199 Eh
Sum of electronic and thermal Enthalpies -1514.657255 Eh
Sum of electronic and thermal Free Energies -1514.747452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3958 -5.3279 4.4534 9.4406

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6479 -159.0835 -63.2911 -13.2239 4.4144 -11.5309

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