GENERAL INFO

Title: /B3LYP 3_MA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478973
Program: Gaussian 16 AS64L-G16RevC.01
Author: Kawa, Sebastian
Formula: C5H7B11I10O2
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: -3597.59328817 Eh

Spin

S^2

S**2 before annihilation = 0.7562

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9492 1.5881 -2.3021 3.4090

Quadrupole moment

XX YY ZZ XY XZ YZ
-416.6393 -411.4916 -405.7220 11.3056 -5.1059 7.1135

JOB |

Energies

Energy Value Units
SCF Done: -3597.59328817 Eh
Zero-point correction 0.170118 Eh
Thermal correction to Energy 0.204177 Eh
Thermal correction to Enthalpy 0.205122 Eh
Thermal correction to Gibbs Free Energy 0.094109 Eh
Sum of electronic and zero-point Energies -3597.423170 Eh
Sum of electronic and thermal Energies -3597.389111 Eh
Sum of electronic and thermal Enthalpies -3597.388167 Eh
Sum of electronic and thermal Free Energies -3597.499179 Eh

Spin

S^2

S**2 before annihilation = 0.7562

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9492 1.5881 -2.3021 3.4090

Quadrupole moment

XX YY ZZ XY XZ YZ
-416.6393 -411.4916 -405.7220 11.3056 -5.1059 7.1135

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