GENERAL INFO

Title: /vacuum/complexes xecrh2o5trip
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 10 Cr 1 O 5 Xe 1
Calculation type: Single point Structure
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 2 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -484.165742926 Eh
Zero-point correction 0.122877 Eh
Thermal correction to Energy 0.139997 Eh
Thermal correction to Enthalpy 0.140941 Eh
Thermal correction to Gibbs Free Energy 0.074378 Eh
Sum of electronic and zero-point Energies -484.044170 Eh
Sum of electronic and thermal Energies -484.027051 Eh
Sum of electronic and thermal Enthalpies -484.026106 Eh
Sum of electronic and thermal Free Energies -484.092669 Eh

Spin

S^2

S**2 before annihilation = 2.3205

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4828 0.3964 0.1897 11.4912

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.0355 -26.4529 -32.4209 0.6873 0.1860 0.9257

Report data Creative Commons License
This HTML file Creative Commons License