GENERAL INFO

Title: A2biso_OtherSide
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88261
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C15H21AuN2O2P
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: -1321.14050995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2178 -4.7706 -3.1342 7.0973

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4723 -132.0644 -78.5350 -6.0079 6.3402 -10.3004

JOB |

Energies

Energy Value Units
SCF Done: -1321.14050995 Eh
Zero-point correction 0.339501 Eh
Thermal correction to Energy 0.363285 Eh
Thermal correction to Enthalpy 0.364229 Eh
Thermal correction to Gibbs Free Energy 0.282750 Eh
Sum of electronic and zero-point Energies -1320.801009 Eh
Sum of electronic and thermal Energies -1320.777225 Eh
Sum of electronic and thermal Enthalpies -1320.776281 Eh
Sum of electronic and thermal Free Energies -1320.857760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2178 -4.7706 -3.1342 7.0973

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4723 -132.0644 -78.5350 -6.0079 6.3402 -10.3005

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