GENERAL INFO

Title: /vacuum/complexes imidazolptph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 7 N 2 P 1 Pt 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -688.821546941 Eh
Zero-point correction 0.101079 Eh
Thermal correction to Energy 0.108912 Eh
Thermal correction to Enthalpy 0.109856 Eh
Thermal correction to Gibbs Free Energy 0.065923 Eh
Sum of electronic and zero-point Energies -688.720468 Eh
Sum of electronic and thermal Energies -688.712635 Eh
Sum of electronic and thermal Enthalpies -688.711691 Eh
Sum of electronic and thermal Free Energies -688.755624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4405 -1.2251 -0.0009 5.5767

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.4925 -62.4951 -73.1441 -4.9346 0.0001 0.0004

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