GENERAL INFO

Title: 1-B10I9(CO)_(-)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305096
Program: Gaussian 16 AS64L-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: -3042.88877715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -3.0575 3.0575

Quadrupole moment

XX YY ZZ XY XZ YZ
-343.3975 -343.3975 -334.5940 0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -3042.88877715 Eh
Zero-point correction 0.058946 Eh
Thermal correction to Energy 0.085214 Eh
Thermal correction to Enthalpy 0.086158 Eh
Thermal correction to Gibbs Free Energy -0.006288 Eh
Sum of electronic and zero-point Energies -3042.829831 Eh
Sum of electronic and thermal Energies -3042.803563 Eh
Sum of electronic and thermal Enthalpies -3042.802619 Eh
Sum of electronic and thermal Free Energies -3042.895066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -3.0575 3.0575

Quadrupole moment

XX YY ZZ XY XZ YZ
-343.3973 -343.3973 -334.5940 0.0000 -0.0000 -0.0000

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