GENERAL INFO

Title: s_C7Br7+3_BLYP
Browse item: https://iochem.udg.edu:8443/browse/handle/100/3727
Program: Gaussian 16 ES64L-G16RevA.03
Author: Escayola, Silvia
Formula: C7Br7
Calculation type: Geometry optimization Minimum
Method(s): RBLYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 3 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -18284.3982333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0001 0.0000 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5281 -49.5583 -155.6907 -0.0002 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -18284.3982333 Eh
Zero-point correction 0.042124 Eh
Thermal correction to Energy 0.058357 Eh
Thermal correction to Enthalpy 0.059302 Eh
Thermal correction to Gibbs Free Energy -0.007219 Eh
Sum of electronic and zero-point Energies -18284.356109 Eh
Sum of electronic and thermal Energies -18284.339876 Eh
Sum of electronic and thermal Enthalpies -18284.338932 Eh
Sum of electronic and thermal Free Energies -18284.405452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0001 0.0000 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5282 -49.5583 -155.6907 -0.0002 0.0000 0.0000

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