GENERAL INFO

Title: 1-B10Cl9(CO)_(-)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305138
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: -4504.88739204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -4.2653 4.2653

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.0164 -211.0164 -202.3321 0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -4504.88739204 Eh
Zero-point correction 0.067347 Eh
Thermal correction to Energy 0.089480 Eh
Thermal correction to Enthalpy 0.090425 Eh
Thermal correction to Gibbs Free Energy 0.016667 Eh
Sum of electronic and zero-point Energies -4504.820045 Eh
Sum of electronic and thermal Energies -4504.797912 Eh
Sum of electronic and thermal Enthalpies -4504.796967 Eh
Sum of electronic and thermal Free Energies -4504.870725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -4.2654 4.2654

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.0165 -211.0165 -202.3320 -0.0000 -0.0000 -0.0000

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