GENERAL INFO

Title: /vacuum/complexes fenilclptph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 7 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: -1153.88053427 Eh
Zero-point correction 0.106273 Eh
Thermal correction to Energy 0.116905 Eh
Thermal correction to Enthalpy 0.117849 Eh
Thermal correction to Gibbs Free Energy 0.066004 Eh
Sum of electronic and zero-point Energies -1153.774261 Eh
Sum of electronic and thermal Energies -1153.763629 Eh
Sum of electronic and thermal Enthalpies -1153.762685 Eh
Sum of electronic and thermal Free Energies -1153.814530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1507 -0.0028 -0.0048 2.1507

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6918 -91.1718 -97.4335 -0.0163 -0.0148 0.0009

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