GENERAL INFO

Title: /M062X H2C2B10I9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479033
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C2H2B10I9
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: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3005.01394684 Eh

Spin

S^2

S**2 before annihilation = 0.7545

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.3913 3.9541 4.1918

Quadrupole moment

XX YY ZZ XY XZ YZ
-310.2956 -308.7379 -306.4280 0.0000 -0.0000 1.6232

JOB |

Energies

Energy Value Units
SCF Done: -3005.01394684 Eh
Zero-point correction 0.086318 Eh
Thermal correction to Energy 0.110464 Eh
Thermal correction to Enthalpy 0.111408 Eh
Thermal correction to Gibbs Free Energy 0.023282 Eh
Sum of electronic and zero-point Energies -3004.927629 Eh
Sum of electronic and thermal Energies -3004.903483 Eh
Sum of electronic and thermal Enthalpies -3004.902538 Eh
Sum of electronic and thermal Free Energies -3004.990665 Eh

Spin

S^2

S**2 before annihilation = 0.7545

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.3913 3.9541 4.1918

Quadrupole moment

XX YY ZZ XY XZ YZ
-310.2956 -308.7379 -306.4280 0.0000 -0.0000 1.6232

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