GENERAL INFO

Title: t_C7Br7+3__BLYP
Browse item: https://iochem.udg.edu:8443/browse/handle/100/3726
Program: Gaussian 16 ES64L-G16RevA.03
Author: Escayola, Silvia
Formula: C7Br7
Calculation type: Geometry optimization Minimum
Method(s): UBLYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 3 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -18284.3771105 Eh

Spin

S^2

S**2 before annihilation = 2.0021

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1115 -0.0083 -0.0562 0.1251

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8631 -54.5071 -155.5859 -0.0002 -0.0721 -0.0097

JOB |

Energies

Energy Value Units
SCF Done: -18284.3771105 Eh
Zero-point correction 0.041080 Eh
Thermal correction to Energy 0.056872 Eh
Thermal correction to Enthalpy 0.057817 Eh
Thermal correction to Gibbs Free Energy -0.010729 Eh
Sum of electronic and zero-point Energies -18284.336031 Eh
Sum of electronic and thermal Energies -18284.320238 Eh
Sum of electronic and thermal Enthalpies -18284.319294 Eh
Sum of electronic and thermal Free Energies -18284.387840 Eh

Spin

S^2

S**2 before annihilation = 2.0021

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1114 -0.0083 -0.0562 0.1251

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8631 -54.5071 -155.5859 -0.0002 -0.0721 -0.0097

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