GENERAL INFO

Title: /M062X HCB11F10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479066
Program: Gaussian 16 AS64L-G16RevC.02
Author: Kawa, Sebastian
Formula: CHB11F10
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: -1311.41803042 Eh

Spin

S^2

S**2 before annihilation = 0.7535

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 0.0005 2.2748 2.2748

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6771 -148.6782 -132.5551 0.0015 -0.0005 -0.0037

JOB |

Energies

Energy Value Units
SCF Done: -1311.41803042 Eh
Zero-point correction 0.098349 Eh
Thermal correction to Energy 0.116141 Eh
Thermal correction to Enthalpy 0.117085 Eh
Thermal correction to Gibbs Free Energy 0.054947 Eh
Sum of electronic and zero-point Energies -1311.319681 Eh
Sum of electronic and thermal Energies -1311.301889 Eh
Sum of electronic and thermal Enthalpies -1311.300945 Eh
Sum of electronic and thermal Free Energies -1311.363083 Eh

Spin

S^2

S**2 before annihilation = 0.7535

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 0.0005 2.2748 2.2748

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6771 -148.6782 -132.5551 0.0015 -0.0005 -0.0037

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