GENERAL INFO

Title: 1-B10Cl9(OC)_(-)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305129
Program: Gaussian 16 ES64L-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 C4V NOp 8

JOB |

Energies

Energy Value Units
SCF Done: -4504.81241616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -5.8472 5.8472

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.5051 -212.5051 -199.0806 0.0000 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -4504.81241616 Eh
Zero-point correction 0.065872 Eh
Thermal correction to Energy 0.088456 Eh
Thermal correction to Enthalpy 0.089400 Eh
Thermal correction to Gibbs Free Energy 0.014669 Eh
Sum of electronic and zero-point Energies -4504.746544 Eh
Sum of electronic and thermal Energies -4504.723961 Eh
Sum of electronic and thermal Enthalpies -4504.723016 Eh
Sum of electronic and thermal Free Energies -4504.797747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -5.8472 5.8472

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.5051 -212.5051 -199.0805 -0.0000 0.0000 -0.0000

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