GENERAL INFO

Title: /B3LYP 4_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478987
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: CB11I12
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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3886.01390468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0028 3.5294 3.5294

Quadrupole moment

XX YY ZZ XY XZ YZ
-424.5147 -424.5121 -415.0921 -0.0002 -0.0007 0.0044

JOB |

Energies

Energy Value Units
SCF Done: -3886.01390468 Eh
Zero-point correction 0.062424 Eh
Thermal correction to Energy 0.092960 Eh
Thermal correction to Enthalpy 0.093904 Eh
Thermal correction to Gibbs Free Energy -0.008422 Eh
Sum of electronic and zero-point Energies -3885.951480 Eh
Sum of electronic and thermal Energies -3885.920945 Eh
Sum of electronic and thermal Enthalpies -3885.920001 Eh
Sum of electronic and thermal Free Energies -3886.022326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0028 3.5294 3.5294

Quadrupole moment

XX YY ZZ XY XZ YZ
-424.5147 -424.5121 -415.0921 -0.0002 -0.0007 0.0044

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