GENERAL INFO

Title: /vacuum/complexes cchptph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 4 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: -539.379278335 Eh
Zero-point correction 0.044225 Eh
Thermal correction to Energy 0.051011 Eh
Thermal correction to Enthalpy 0.051956 Eh
Thermal correction to Gibbs Free Energy 0.012421 Eh
Sum of electronic and zero-point Energies -539.335053 Eh
Sum of electronic and thermal Energies -539.328267 Eh
Sum of electronic and thermal Enthalpies -539.327323 Eh
Sum of electronic and thermal Free Energies -539.366858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0149 0.0001 0.0004 5.0149

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3956 -59.2836 -59.2847 -0.0024 0.0029 0.0004

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