GENERAL INFO

Title: D7h_s_C7Br7+_BLYP
Browse item: https://iochem.udg.edu:8443/browse/handle/100/3735
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: 1 1

Full point group
Full point group D7H NOp 28

JOB |

Energies

Energy Value Units
SCF Done: -18285.3687049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 -0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9461 -125.9460 -163.8187 0.0000 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -18285.3687049 Eh
Zero-point correction 0.041389 Eh
Thermal correction to Energy 0.053853 Eh
Thermal correction to Enthalpy 0.054797 Eh
Thermal correction to Gibbs Free Energy 0.001653 Eh
Sum of electronic and zero-point Energies -18285.327316 Eh
Sum of electronic and thermal Energies -18285.314852 Eh
Sum of electronic and thermal Enthalpies -18285.313908 Eh
Sum of electronic and thermal Free Energies -18285.367052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9462 -125.9460 -163.8187 -0.0000 -0.0000 0.0000

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