GENERAL INFO

Title: /B3LYP 1_ST
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478963
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C8H8B12I11
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: -3884.84651615 Eh

Spin

S^2

S**2 before annihilation = 0.7745

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2806 -0.1560 -0.0418 0.3237

Quadrupole moment

XX YY ZZ XY XZ YZ
-512.1084 -480.5092 -483.6481 -0.5670 2.4411 -0.0266

JOB |

Energies

Energy Value Units
SCF Done: -3884.84651615 Eh
Zero-point correction 0.196641 Eh
Thermal correction to Energy 0.232821 Eh
Thermal correction to Enthalpy 0.233765 Eh
Thermal correction to Gibbs Free Energy 0.117736 Eh
Sum of electronic and zero-point Energies -3884.649875 Eh
Sum of electronic and thermal Energies -3884.613696 Eh
Sum of electronic and thermal Enthalpies -3884.612751 Eh
Sum of electronic and thermal Free Energies -3884.728780 Eh

Spin

S^2

S**2 before annihilation = 0.7745

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2806 -0.1560 -0.0418 0.3237

Quadrupole moment

XX YY ZZ XY XZ YZ
-512.1084 -480.5092 -483.6481 -0.5670 2.4411 -0.0266

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