GENERAL INFO

Title: /vacuum/complexes piridinaptph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 5 H 8 N 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: 0 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -710.890486392 Eh
Zero-point correction 0.118727 Eh
Thermal correction to Energy 0.128029 Eh
Thermal correction to Enthalpy 0.128973 Eh
Thermal correction to Gibbs Free Energy 0.080515 Eh
Sum of electronic and zero-point Energies -710.771759 Eh
Sum of electronic and thermal Energies -710.762457 Eh
Sum of electronic and thermal Enthalpies -710.761513 Eh
Sum of electronic and thermal Free Energies -710.809971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -3.5199 0.0000 3.5199

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3398 -50.5317 -78.8675 -0.0127 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License