GENERAL INFO

Title: Int2_SM15_OtherSide
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88129
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

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: -1515.12836170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6875 5.7480 10.1064 15.7924

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4759 -168.2324 -67.9608 -2.1694 -2.5871 -12.5324

JOB |

Energies

Energy Value Units
SCF Done: -1515.12836170 Eh
Zero-point correction 0.422816 Eh
Thermal correction to Energy 0.450719 Eh
Thermal correction to Enthalpy 0.451663 Eh
Thermal correction to Gibbs Free Energy 0.360476 Eh
Sum of electronic and zero-point Energies -1514.705546 Eh
Sum of electronic and thermal Energies -1514.677643 Eh
Sum of electronic and thermal Enthalpies -1514.676699 Eh
Sum of electronic and thermal Free Energies -1514.767885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6875 5.7480 10.1064 15.7924

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4758 -168.2324 -67.9608 -2.1694 -2.5871 -12.5324

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