GENERAL INFO

Title: Int2_SM7b_OtherSide
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88122
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C16H25AuP
Calculation type: Geometry optimization Minimum
Method(s): b3lyp - 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: -1101.77145675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2308 -3.9235 4.3000 10.0812

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0391 -125.8368 -58.3323 1.4893 -18.2644 -3.2386

JOB |

Energies

Energy Value Units
SCF Done: -1101.77145675 Eh
Zero-point correction 0.367772 Eh
Thermal correction to Energy 0.390784 Eh
Thermal correction to Enthalpy 0.391728 Eh
Thermal correction to Gibbs Free Energy 0.312345 Eh
Sum of electronic and zero-point Energies -1101.403685 Eh
Sum of electronic and thermal Energies -1101.380673 Eh
Sum of electronic and thermal Enthalpies -1101.379729 Eh
Sum of electronic and thermal Free Energies -1101.459112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2308 -3.9235 4.3000 10.0812

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0391 -125.8368 -58.3323 1.4893 -18.2644 -3.2385

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