GENERAL INFO

Title: /vacuum/complexes fenilptph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 8 P 1 Pt 1
Calculation type: Single point TS
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: -694.276214535 Eh
Zero-point correction 0.115658 Eh
Thermal correction to Energy 0.125030 Eh
Thermal correction to Enthalpy 0.125974 Eh
Thermal correction to Gibbs Free Energy 0.077617 Eh
Sum of electronic and zero-point Energies -694.160557 Eh
Sum of electronic and thermal Energies -694.151185 Eh
Sum of electronic and thermal Enthalpies -694.150241 Eh
Sum of electronic and thermal Free Energies -694.198598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0253 -0.0018 -0.0052 2.0253

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3512 -81.1758 -86.2911 -0.0153 0.0013 0.0009

Report data Creative Commons License
This HTML file Creative Commons License