GENERAL INFO

Title: B12I11_CH2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314995
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: CH2B12I11
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -3614.26950728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7497 -4.9987 0.0000 6.8954

Quadrupole moment

XX YY ZZ XY XZ YZ
-398.5053 -391.0893 -415.0935 -13.0033 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -3614.26950728 Eh
Zero-point correction 0.089729 Eh
Thermal correction to Energy 0.119279 Eh
Thermal correction to Enthalpy 0.120223 Eh
Thermal correction to Gibbs Free Energy 0.020514 Eh
Sum of electronic and zero-point Energies -3614.179778 Eh
Sum of electronic and thermal Energies -3614.150229 Eh
Sum of electronic and thermal Enthalpies -3614.149284 Eh
Sum of electronic and thermal Free Energies -3614.248993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7497 -4.9987 0.0000 6.8954

Quadrupole moment

XX YY ZZ XY XZ YZ
-398.5053 -391.0893 -415.0935 -13.0033 0.0000 -0.0000

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