GENERAL INFO

Title: C2_t_C7Br7+3_BLYP
Browse item: https://iochem.udg.edu:8443/browse/handle/100/3725
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -18284.3770665 Eh

Spin

S^2

S**2 before annihilation = 2.0021

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0080 0.1438 -0.0000 0.1441

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6095 -43.4741 -155.8105 0.1818 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -18284.3770665 Eh
Zero-point correction 0.041106 Eh
Thermal correction to Energy 0.055979 Eh
Thermal correction to Enthalpy 0.056923 Eh
Thermal correction to Gibbs Free Energy -0.008145 Eh
Sum of electronic and zero-point Energies -18284.335961 Eh
Sum of electronic and thermal Energies -18284.321087 Eh
Sum of electronic and thermal Enthalpies -18284.320143 Eh
Sum of electronic and thermal Free Energies -18284.385211 Eh

Spin

S^2

S**2 before annihilation = 2.0021

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0080 0.1438 -0.0000 0.1440

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6095 -43.4741 -155.8105 0.1818 0.0000 -0.0000

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