GENERAL INFO

Title: /B3LYP 1_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478981
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: B12I12
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3872.88582401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -0.0002 -0.0019 0.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-461.2898 -461.2933 -461.2921 -0.0020 -0.0062 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -3872.88582401 Eh
Zero-point correction 0.062741 Eh
Thermal correction to Energy 0.093323 Eh
Thermal correction to Enthalpy 0.094267 Eh
Thermal correction to Gibbs Free Energy -0.008772 Eh
Sum of electronic and zero-point Energies -3872.823083 Eh
Sum of electronic and thermal Energies -3872.792501 Eh
Sum of electronic and thermal Enthalpies -3872.791557 Eh
Sum of electronic and thermal Free Energies -3872.894596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -0.0002 -0.0019 0.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-461.2898 -461.2933 -461.2921 -0.0020 -0.0062 -0.0020

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