GENERAL INFO

Title: 2-B10Cl9(OC)_(-)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305119
Program: Gaussian 16 AS64L-G16RevC.01
Author: Kawa, Sebastian
Formula: CB10Cl9O
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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: -4504.80986313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4997 -4.8433 -0.1307 5.4519

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.9207 -197.3602 -212.3938 6.8363 0.1848 0.4066

JOB |

Energies

Energy Value Units
SCF Done: -4504.80986313 Eh
Zero-point correction 0.065509 Eh
Thermal correction to Energy 0.088237 Eh
Thermal correction to Enthalpy 0.089181 Eh
Thermal correction to Gibbs Free Energy 0.012690 Eh
Sum of electronic and zero-point Energies -4504.744354 Eh
Sum of electronic and thermal Energies -4504.721626 Eh
Sum of electronic and thermal Enthalpies -4504.720682 Eh
Sum of electronic and thermal Free Energies -4504.797174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4997 -4.8433 -0.1307 5.4519

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.9207 -197.3602 -212.3938 6.8362 0.1848 0.4066

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