GENERAL INFO

Title: /B3LYP 3_ST
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478983
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C9H9B11I10
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3600.77972429 Eh

Spin

S^2

S**2 before annihilation = 0.7762

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1333 -0.0431 1.2740 1.7057

Quadrupole moment

XX YY ZZ XY XZ YZ
-428.3568 -419.1445 -419.7949 0.2219 0.4588 1.0601

JOB |

Energies

Energy Value Units
SCF Done: -3600.77972429 Eh
Zero-point correction 0.208321 Eh
Thermal correction to Energy 0.242438 Eh
Thermal correction to Enthalpy 0.243382 Eh
Thermal correction to Gibbs Free Energy 0.131144 Eh
Sum of electronic and zero-point Energies -3600.571403 Eh
Sum of electronic and thermal Energies -3600.537286 Eh
Sum of electronic and thermal Enthalpies -3600.536342 Eh
Sum of electronic and thermal Free Energies -3600.648580 Eh

Spin

S^2

S**2 before annihilation = 0.7762

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1333 -0.0431 1.2740 1.7057

Quadrupole moment

XX YY ZZ XY XZ YZ
-428.3567 -419.1445 -419.7949 0.2219 0.4588 1.0601

Report data Creative Commons License
This HTML file Creative Commons License