GENERAL INFO

Title: /vacuum/complexes clptph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 3 Cl 1 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: -922.879357738 Eh
Zero-point correction 0.028171 Eh
Thermal correction to Energy 0.033648 Eh
Thermal correction to Enthalpy 0.034592 Eh
Thermal correction to Gibbs Free Energy -0.002642 Eh
Sum of electronic and zero-point Energies -922.851187 Eh
Sum of electronic and thermal Energies -922.845710 Eh
Sum of electronic and thermal Enthalpies -922.844766 Eh
Sum of electronic and thermal Free Energies -922.882000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4996 0.0002 0.0002 5.4996

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7532 -58.5478 -58.5475 0.0008 0.0025 0.0003

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