GENERAL INFO

Title: /M062X 1_MA_PRC
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479039
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C4H6B12I11O2
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: -2 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3879.42294961 Eh

Spin

S^2

S**2 before annihilation = 0.7573

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1320 1.1711 0.2815 1.6529

Quadrupole moment

XX YY ZZ XY XZ YZ
-496.4473 -467.6021 -464.2225 -11.4223 -0.6369 -0.4574

JOB |

Energies

Energy Value Units
SCF Done: -3879.42294961 Eh
Zero-point correction 0.161288 Eh
Thermal correction to Energy 0.197846 Eh
Thermal correction to Enthalpy 0.198790 Eh
Thermal correction to Gibbs Free Energy 0.080537 Eh
Sum of electronic and zero-point Energies -3879.261662 Eh
Sum of electronic and thermal Energies -3879.225104 Eh
Sum of electronic and thermal Enthalpies -3879.224160 Eh
Sum of electronic and thermal Free Energies -3879.342412 Eh

Spin

S^2

S**2 before annihilation = 0.7573

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1320 1.1711 0.2815 1.6529

Quadrupole moment

XX YY ZZ XY XZ YZ
-496.4473 -467.6021 -464.2225 -11.4223 -0.6369 -0.4574

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