GENERAL INFO

Title: 2-B10I9(OC)_(-)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305077
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kawa, Sebastian
Formula: CB10I9O
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: -3042.81765062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1957 0.0000 -3.8518 4.0331

Quadrupole moment

XX YY ZZ XY XZ YZ
-351.6473 -344.7283 -328.1303 -0.0000 1.8308 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -3042.81765062 Eh
Zero-point correction 0.057187 Eh
Thermal correction to Energy 0.084004 Eh
Thermal correction to Enthalpy 0.084948 Eh
Thermal correction to Gibbs Free Energy -0.010539 Eh
Sum of electronic and zero-point Energies -3042.760464 Eh
Sum of electronic and thermal Energies -3042.733647 Eh
Sum of electronic and thermal Enthalpies -3042.732703 Eh
Sum of electronic and thermal Free Energies -3042.828189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1957 0.0000 -3.8518 4.0332

Quadrupole moment

XX YY ZZ XY XZ YZ
-351.6472 -344.7282 -328.1302 -0.0000 1.8308 -0.0000

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