GENERAL INFO

Title: TS2_SM15_OtherSide
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87734
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] (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: -1515.10004055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1308 4.0938 3.7425 12.4363

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6988 -161.5344 -69.0201 8.2311 -9.4180 -6.7317

JOB |

Energies

Energy Value Units
SCF Done: -1515.09840485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.0582 4.2003 0.5332 11.8410

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2157 -163.7513 -74.7814 11.5171 -10.2862 -2.4995

JOB |

Energies

Energy Value Units
SCF Done: -1515.09840485 Eh
Zero-point correction 0.418356 Eh
Thermal correction to Energy 0.446990 Eh
Thermal correction to Enthalpy 0.447934 Eh
Thermal correction to Gibbs Free Energy 0.352952 Eh
Sum of electronic and zero-point Energies -1514.680049 Eh
Sum of electronic and thermal Energies -1514.651415 Eh
Sum of electronic and thermal Enthalpies -1514.650471 Eh
Sum of electronic and thermal Free Energies -1514.745453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.0582 4.2002 0.5332 11.8410

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2157 -163.7512 -74.7815 11.5171 -10.2861 -2.4996

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