GENERAL INFO

Title: /B3LYP 4_MA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478969
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C5H6B11I11O2
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP
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: -3894.81393865 Eh

Spin

S^2

S**2 before annihilation = 0.7563

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5404 1.3811 1.4988 2.5547

Quadrupole moment

XX YY ZZ XY XZ YZ
-442.7059 -435.0385 -430.0238 13.3399 -1.5361 2.7131

JOB |

Energies

Energy Value Units
SCF Done: -3894.81393865 Eh
Zero-point correction 0.160005 Eh
Thermal correction to Energy 0.195826 Eh
Thermal correction to Enthalpy 0.196770 Eh
Thermal correction to Gibbs Free Energy 0.082105 Eh
Sum of electronic and zero-point Energies -3894.653933 Eh
Sum of electronic and thermal Energies -3894.618113 Eh
Sum of electronic and thermal Enthalpies -3894.617168 Eh
Sum of electronic and thermal Free Energies -3894.731834 Eh

Spin

S^2

S**2 before annihilation = 0.7563

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5404 1.3811 1.4988 2.5547

Quadrupole moment

XX YY ZZ XY XZ YZ
-442.7059 -435.0385 -430.0238 13.3399 -1.5361 2.7131

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