GENERAL INFO

Title: /M062X 3_MA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479028
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C5H7B11I10O2
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: -3595.57675693 Eh

Spin

S^2

S**2 before annihilation = 0.7582

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8326 1.5464 -2.5874 3.5277

Quadrupole moment

XX YY ZZ XY XZ YZ
-413.7851 -409.4139 -404.3275 10.5623 -6.8208 6.6775

JOB |

Energies

Energy Value Units
SCF Done: -3595.57675693 Eh
Zero-point correction 0.174010 Eh
Thermal correction to Energy 0.207343 Eh
Thermal correction to Enthalpy 0.208287 Eh
Thermal correction to Gibbs Free Energy 0.099467 Eh
Sum of electronic and zero-point Energies -3595.402747 Eh
Sum of electronic and thermal Energies -3595.369414 Eh
Sum of electronic and thermal Enthalpies -3595.368470 Eh
Sum of electronic and thermal Free Energies -3595.477290 Eh

Spin

S^2

S**2 before annihilation = 0.7582

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8326 1.5464 -2.5874 3.5277

Quadrupole moment

XX YY ZZ XY XZ YZ
-413.7851 -409.4139 -404.3275 10.5623 -6.8208 6.6775

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