GENERAL INFO

Title: I2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/64869
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C15H21AuP
Calculation type: Geometry optimization Minimum
Method(s): RBP86 - 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: -1061.34798025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3365 9.7166 0.3110 10.2782

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6954 29.1521 -120.4083 -2.2091 -0.3949 4.5420

JOB |

Energies

Energy Value Units
SCF Done: -1061.34798025 Eh
Zero-point correction 0.310059 Eh
Thermal correction to Energy 0.330528 Eh
Thermal correction to Enthalpy 0.331472 Eh
Thermal correction to Gibbs Free Energy 0.257309 Eh
Sum of electronic and zero-point Energies -1061.037921 Eh
Sum of electronic and thermal Energies -1061.017452 Eh
Sum of electronic and thermal Enthalpies -1061.016508 Eh
Sum of electronic and thermal Free Energies -1061.090671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3365 9.7167 0.3110 10.2782

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6954 29.1522 -120.4083 -2.2090 -0.3949 4.5420

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