GENERAL INFO

Title: B8
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67394
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C22H27AuP
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

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: -1331.67976774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7568 -1.2490 0.0430 1.4611

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4190 -128.4137 -158.8006 -14.4532 -0.5280 -0.0587

JOB |

Energies

Energy Value Units
SCF Done: -1331.67976774 Eh
Zero-point correction 0.429853 Eh
Thermal correction to Energy 0.456155 Eh
Thermal correction to Enthalpy 0.457099 Eh
Thermal correction to Gibbs Free Energy 0.371267 Eh
Sum of electronic and zero-point Energies -1331.249915 Eh
Sum of electronic and thermal Energies -1331.223613 Eh
Sum of electronic and thermal Enthalpies -1331.222669 Eh
Sum of electronic and thermal Free Energies -1331.308500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7568 -1.2490 0.0430 1.4611

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4189 -128.4137 -158.8006 -14.4532 -0.5280 -0.0587

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