GENERAL INFO

Title: 2-B10Br9(OC)_(-)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305098
Program: Gaussian 16 ES64L-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: -23530.7471759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4005 0.0000 -4.4913 4.7046

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.4244 -265.7590 -247.9116 0.0000 -3.0003 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -23530.7471759 Eh
Zero-point correction 0.060384 Eh
Thermal correction to Energy 0.085693 Eh
Thermal correction to Enthalpy 0.086638 Eh
Thermal correction to Gibbs Free Energy -0.001074 Eh
Sum of electronic and zero-point Energies -23530.686792 Eh
Sum of electronic and thermal Energies -23530.661483 Eh
Sum of electronic and thermal Enthalpies -23530.660538 Eh
Sum of electronic and thermal Free Energies -23530.748250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4005 0.0000 -4.4913 4.7046

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.4244 -265.7590 -247.9116 0.0000 -3.0003 -0.0000

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