GENERAL INFO

Title: 1-B10Br9(OC)_(-)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305108
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 C4V NOp 8

JOB |

Energies

Energy Value Units
SCF Done: -23530.7498709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -5.1199 5.1199

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.8851 -265.8851 -251.3405 -0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -23530.7498709 Eh
Zero-point correction 0.060732 Eh
Thermal correction to Energy 0.085916 Eh
Thermal correction to Enthalpy 0.086860 Eh
Thermal correction to Gibbs Free Energy 0.000899 Eh
Sum of electronic and zero-point Energies -23530.689138 Eh
Sum of electronic and thermal Energies -23530.663955 Eh
Sum of electronic and thermal Enthalpies -23530.663011 Eh
Sum of electronic and thermal Free Energies -23530.748971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -5.1199 5.1199

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.8851 -265.8851 -251.3405 0.0000 0.0000 -0.0000

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