GENERAL INFO

Title: Int2_SM7_OtherSide
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88120
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C16H25AuP
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: -1101.76377940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0813 2.1321 7.0508 10.9347

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3408 -123.1031 -40.3096 -3.1851 -22.1633 0.2645

JOB |

Energies

Energy Value Units
SCF Done: -1101.76377940 Eh
Zero-point correction 0.367644 Eh
Thermal correction to Energy 0.390838 Eh
Thermal correction to Enthalpy 0.391782 Eh
Thermal correction to Gibbs Free Energy 0.311637 Eh
Sum of electronic and zero-point Energies -1101.396136 Eh
Sum of electronic and thermal Energies -1101.372942 Eh
Sum of electronic and thermal Enthalpies -1101.371998 Eh
Sum of electronic and thermal Free Energies -1101.452142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0813 2.1321 7.0508 10.9347

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3408 -123.1031 -40.3096 -3.1852 -22.1633 0.2645

Report data Creative Commons License
This HTML file Creative Commons License