GENERAL INFO

Title: /M062X 4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479079
Program: Gaussian 16 AS64L-G16RevC.01
Author: Kawa, Sebastian
Formula: CB11I11
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: -3586.09368448 Eh

Spin

S^2

S**2 before annihilation = 0.7558

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 0.0002 -1.3871 1.3871

Quadrupole moment

XX YY ZZ XY XZ YZ
-394.5723 -394.5716 -390.1167 0.0007 0.0005 -0.0054

JOB |

Energies

Energy Value Units
SCF Done: -3586.09368448 Eh
Zero-point correction 0.063805 Eh
Thermal correction to Energy 0.091937 Eh
Thermal correction to Enthalpy 0.092881 Eh
Thermal correction to Gibbs Free Energy -0.005303 Eh
Sum of electronic and zero-point Energies -3586.029879 Eh
Sum of electronic and thermal Energies -3586.001747 Eh
Sum of electronic and thermal Enthalpies -3586.000803 Eh
Sum of electronic and thermal Free Energies -3586.098988 Eh

Spin

S^2

S**2 before annihilation = 0.7558

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0019 0.0002 -1.3871 1.3871

Quadrupole moment

XX YY ZZ XY XZ YZ
-394.5723 -394.5716 -390.1167 0.0007 0.0005 -0.0054

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