GENERAL INFO

Title: 1-B10I9(OC)_(-)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305087
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 C4V NOp 8

JOB |

Energies

Energy Value Units
SCF Done: -3042.82123882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -4.4781 4.4781

Quadrupole moment

XX YY ZZ XY XZ YZ
-344.6938 -344.6938 -332.1763 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -3042.82123882 Eh
Zero-point correction 0.057550 Eh
Thermal correction to Energy 0.084251 Eh
Thermal correction to Enthalpy 0.085195 Eh
Thermal correction to Gibbs Free Energy -0.008430 Eh
Sum of electronic and zero-point Energies -3042.763688 Eh
Sum of electronic and thermal Energies -3042.736988 Eh
Sum of electronic and thermal Enthalpies -3042.736044 Eh
Sum of electronic and thermal Free Energies -3042.829669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -4.4781 4.4781

Quadrupole moment

XX YY ZZ XY XZ YZ
-344.6937 -344.6937 -332.1763 -0.0000 0.0000 0.0000

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