GENERAL INFO

Title: Int2_SM5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88127
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C20H25AuP
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: -1254.18860730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8423 0.8825 8.1126 8.3658

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1300 -134.9116 -44.8984 -0.2335 12.7488 1.3741

JOB |

Energies

Energy Value Units
SCF Done: -1254.18860730 Eh
Zero-point correction 0.394257 Eh
Thermal correction to Energy 0.418725 Eh
Thermal correction to Enthalpy 0.419669 Eh
Thermal correction to Gibbs Free Energy 0.336742 Eh
Sum of electronic and zero-point Energies -1253.794351 Eh
Sum of electronic and thermal Energies -1253.769882 Eh
Sum of electronic and thermal Enthalpies -1253.768938 Eh
Sum of electronic and thermal Free Energies -1253.851865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8423 0.8825 8.1126 8.3658

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1301 -134.9117 -44.8985 -0.2336 12.7488 1.3741

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