GENERAL INFO

Title: /M062X 3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479073
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: CHB11I10
Calculation type: Geometry optimization Minimum
Method(s): UM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3289.04501794 Eh

Spin

S^2

S**2 before annihilation = 0.7548

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0022 2.6524 2.6524

Quadrupole moment

XX YY ZZ XY XZ YZ
-372.8970 -372.8970 -360.1917 0.0014 -0.0006 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -3289.04501794 Eh
Zero-point correction 0.075485 Eh
Thermal correction to Energy 0.101549 Eh
Thermal correction to Enthalpy 0.102493 Eh
Thermal correction to Gibbs Free Energy 0.009414 Eh
Sum of electronic and zero-point Energies -3288.969533 Eh
Sum of electronic and thermal Energies -3288.943469 Eh
Sum of electronic and thermal Enthalpies -3288.942525 Eh
Sum of electronic and thermal Free Energies -3289.035604 Eh

Spin

S^2

S**2 before annihilation = 0.7548

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0022 2.6524 2.6524

Quadrupole moment

XX YY ZZ XY XZ YZ
-372.8970 -372.8970 -360.1917 0.0014 -0.0006 -0.0017

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