GENERAL INFO

Title: /vacuum/complexes brcrh2o5triplete
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 10 Br 1 Cr 1 O 5
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: 1 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -482.425650408 Eh
Zero-point correction 0.126096 Eh
Thermal correction to Energy 0.141377 Eh
Thermal correction to Enthalpy 0.142321 Eh
Thermal correction to Gibbs Free Energy 0.084026 Eh
Sum of electronic and zero-point Energies -482.299555 Eh
Sum of electronic and thermal Energies -482.284273 Eh
Sum of electronic and thermal Enthalpies -482.283329 Eh
Sum of electronic and thermal Free Energies -482.341625 Eh

Spin

S^2

S**2 before annihilation = 2.0047

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0758 0.3547 -0.0205 9.0828

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2344 -37.7152 -41.4193 0.5043 -0.4462 -1.1252

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