GENERAL INFO

Title: B12I11-C2H7N_+248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314990
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C2H7B12I11N
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3710.17325638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3794 -0.6581 0.3097 6.4208

Quadrupole moment

XX YY ZZ XY XZ YZ
-412.9787 -419.6824 -423.5894 -3.0147 -0.6265 -2.1224

JOB |

Energies

Energy Value Units
SCF Done: -3710.17325638 Eh
Zero-point correction 0.146293 Eh
Thermal correction to Energy 0.181159 Eh
Thermal correction to Enthalpy 0.182103 Eh
Thermal correction to Gibbs Free Energy 0.068025 Eh
Sum of electronic and zero-point Energies -3710.026963 Eh
Sum of electronic and thermal Energies -3709.992098 Eh
Sum of electronic and thermal Enthalpies -3709.991153 Eh
Sum of electronic and thermal Free Energies -3710.105231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3794 -0.6581 0.3097 6.4208

Quadrupole moment

XX YY ZZ XY XZ YZ
-412.9787 -419.6824 -423.5894 -3.0147 -0.6265 -2.1224

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