GENERAL INFO

Title: /B3LYP 1_MA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478990
Program: Gaussian 16 AS64L-G16RevC.01
Author: Kawa, Sebastian
Formula: C4H6B12I11O2
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: -2 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3881.66048473 Eh

Spin

S^2

S**2 before annihilation = 0.7559

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2889 1.4744 -0.3648 1.9920

Quadrupole moment

XX YY ZZ XY XZ YZ
-493.2542 -473.0343 -467.8083 13.5859 -5.1458 2.6911

JOB |

Energies

Energy Value Units
SCF Done: -3881.66048473 Eh
Zero-point correction 0.158739 Eh
Thermal correction to Energy 0.194792 Eh
Thermal correction to Enthalpy 0.195736 Eh
Thermal correction to Gibbs Free Energy 0.079844 Eh
Sum of electronic and zero-point Energies -3881.501746 Eh
Sum of electronic and thermal Energies -3881.465693 Eh
Sum of electronic and thermal Enthalpies -3881.464748 Eh
Sum of electronic and thermal Free Energies -3881.580641 Eh

Spin

S^2

S**2 before annihilation = 0.7559

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2889 1.4744 -0.3648 1.9920

Quadrupole moment

XX YY ZZ XY XZ YZ
-493.2542 -473.0343 -467.8083 13.5859 -5.1458 2.6911

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