GENERAL INFO

Title: /vacuum/complexes brptph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 3 Br 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: -476.072189031 Eh
Zero-point correction 0.027916 Eh
Thermal correction to Energy 0.033592 Eh
Thermal correction to Enthalpy 0.034536 Eh
Thermal correction to Gibbs Free Energy -0.004120 Eh
Sum of electronic and zero-point Energies -476.044274 Eh
Sum of electronic and thermal Energies -476.038597 Eh
Sum of electronic and thermal Enthalpies -476.037653 Eh
Sum of electronic and thermal Free Energies -476.076309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3545 1.1841 -4.3025 4.4765

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4923 -62.3471 -73.8029 0.2808 -1.0203 3.4112

Report data Creative Commons License
This HTML file Creative Commons License