GENERAL INFO

Title: 1-B10Cl9_to_2-B10Cl9_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305069
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kawa, Sebastian
Formula: B10Cl9
Calculation type: Geometry optimization TS
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: -4391.39150089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2092 -0.2786 -1.7873 2.1758

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.5989 -196.5985 -193.3522 -1.7081 -2.7718 1.3812

JOB |

Energies

Energy Value Units
SCF Done: -4391.39150089 Eh
Zero-point correction 0.055582 Eh
Thermal correction to Energy 0.075699 Eh
Thermal correction to Enthalpy 0.076643 Eh
Thermal correction to Gibbs Free Energy 0.006220 Eh
Sum of electronic and zero-point Energies -4391.335919 Eh
Sum of electronic and thermal Energies -4391.315802 Eh
Sum of electronic and thermal Enthalpies -4391.314858 Eh
Sum of electronic and thermal Free Energies -4391.385281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2092 -0.2786 -1.7873 2.1758

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.5989 -196.5985 -193.3522 -1.7081 -2.7718 1.3812

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