GENERAL INFO

Title: 2-B10Br9(CO)_(-)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305107
Program: Gaussian 16 AS64L-G16RevC.01
Author: Kawa, Sebastian
Formula: CB10Br9O
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: -23530.8124895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2453 -0.0000 -3.3377 3.5625

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.8366 -264.7181 -250.3969 0.0000 -1.7946 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -23530.8124895 Eh
Zero-point correction 0.061949 Eh
Thermal correction to Energy 0.086771 Eh
Thermal correction to Enthalpy 0.087715 Eh
Thermal correction to Gibbs Free Energy 0.001358 Eh
Sum of electronic and zero-point Energies -23530.750541 Eh
Sum of electronic and thermal Energies -23530.725718 Eh
Sum of electronic and thermal Enthalpies -23530.724774 Eh
Sum of electronic and thermal Free Energies -23530.811132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2453 -0.0000 -3.3377 3.5625

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.8365 -264.7181 -250.3969 0.0000 -1.7946 0.0000

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