GENERAL INFO

Title: /M062X 4_MA_PRC
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479082
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C5H6B11I11O2
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: -3892.57233183 Eh

Spin

S^2

S**2 before annihilation = 0.7578

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0093 -1.3320 1.4248 2.1961

Quadrupole moment

XX YY ZZ XY XZ YZ
-444.3663 -431.2099 -426.4395 -12.8668 -1.9827 0.3470

JOB |

Energies

Energy Value Units
SCF Done: -3892.57233183 Eh
Zero-point correction 0.161099 Eh
Thermal correction to Energy 0.197692 Eh
Thermal correction to Enthalpy 0.198637 Eh
Thermal correction to Gibbs Free Energy 0.080688 Eh
Sum of electronic and zero-point Energies -3892.411233 Eh
Sum of electronic and thermal Energies -3892.374639 Eh
Sum of electronic and thermal Enthalpies -3892.373695 Eh
Sum of electronic and thermal Free Energies -3892.491644 Eh

Spin

S^2

S**2 before annihilation = 0.7578

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0093 -1.3320 1.4248 2.1961

Quadrupole moment

XX YY ZZ XY XZ YZ
-444.3663 -431.2099 -426.4395 -12.8668 -1.9827 0.3470

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