GENERAL INFO

Title: /vacuum/complexes sime3ptph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 12 P 1 Pt 1 Si 1
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -871.908899455 Eh
Zero-point correction 0.136276 Eh
Thermal correction to Energy 0.149125 Eh
Thermal correction to Enthalpy 0.150069 Eh
Thermal correction to Gibbs Free Energy 0.094067 Eh
Sum of electronic and zero-point Energies -871.772624 Eh
Sum of electronic and thermal Energies -871.759775 Eh
Sum of electronic and thermal Enthalpies -871.758830 Eh
Sum of electronic and thermal Free Energies -871.814832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8940 0.0021 0.0013 2.8940

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7243 -86.2223 -86.2193 -0.0095 -0.0161 -0.0007

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