GENERAL INFO

Title: Int2_SM6b_OtherSide
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88125
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C21H27AuP
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: -1293.52893479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7122 3.7434 10.5743 13.0722

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5224 -140.6601 -109.2456 -9.3544 -6.1173 -5.9181

JOB |

Energies

Energy Value Units
SCF Done: -1293.52893479 Eh
Zero-point correction 0.423355 Eh
Thermal correction to Energy 0.449146 Eh
Thermal correction to Enthalpy 0.450090 Eh
Thermal correction to Gibbs Free Energy 0.364367 Eh
Sum of electronic and zero-point Energies -1293.105580 Eh
Sum of electronic and thermal Energies -1293.079789 Eh
Sum of electronic and thermal Enthalpies -1293.078845 Eh
Sum of electronic and thermal Free Energies -1293.164568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7122 3.7434 10.5743 13.0722

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5224 -140.6601 -109.2455 -9.3543 -6.1174 -5.9181

Report data Creative Commons License
This HTML file Creative Commons License