GENERAL INFO

Title: /M062X 3_MA_PRC
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479075
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: -3595.52329802 Eh

Spin

S^2

S**2 before annihilation = 0.7570

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2261 1.3325 -1.7372 3.1223

Quadrupole moment

XX YY ZZ XY XZ YZ
-422.2045 -407.1174 -400.1263 -10.8791 3.3208 3.1208

JOB |

Energies

Energy Value Units
SCF Done: -3595.52329802 Eh
Zero-point correction 0.172672 Eh
Thermal correction to Energy 0.207202 Eh
Thermal correction to Enthalpy 0.208146 Eh
Thermal correction to Gibbs Free Energy 0.094823 Eh
Sum of electronic and zero-point Energies -3595.350626 Eh
Sum of electronic and thermal Energies -3595.316096 Eh
Sum of electronic and thermal Enthalpies -3595.315152 Eh
Sum of electronic and thermal Free Energies -3595.428475 Eh

Spin

S^2

S**2 before annihilation = 0.7570

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2261 1.3325 -1.7372 3.1223

Quadrupole moment

XX YY ZZ XY XZ YZ
-422.2045 -407.1174 -400.1263 -10.8791 3.3208 3.1208

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