GENERAL INFO

Title: /B3LYP 1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478979
Program: Gaussian 16 AS64L-G16RevC.01
Author: Kawa, Sebastian
Formula: B12I11
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: -2 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3574.96766077 Eh

Spin

S^2

S**2 before annihilation = 0.7539

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -0.0004 1.2951 1.2951

Quadrupole moment

XX YY ZZ XY XZ YZ
-438.2724 -438.2700 -426.9882 -0.0006 0.0016 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -3574.96766077 Eh
Zero-point correction 0.061366 Eh
Thermal correction to Energy 0.089996 Eh
Thermal correction to Enthalpy 0.090941 Eh
Thermal correction to Gibbs Free Energy -0.008236 Eh
Sum of electronic and zero-point Energies -3574.906294 Eh
Sum of electronic and thermal Energies -3574.877664 Eh
Sum of electronic and thermal Enthalpies -3574.876720 Eh
Sum of electronic and thermal Free Energies -3574.975897 Eh

Spin

S^2

S**2 before annihilation = 0.7539

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -0.0004 1.2951 1.2951

Quadrupole moment

XX YY ZZ XY XZ YZ
-438.2724 -438.2700 -426.9882 -0.0006 0.0016 -0.0004

Report data Creative Commons License
This HTML file Creative Commons License