GENERAL INFO

Title: s_C7Br7+_BLYP
Browse item: https://iochem.udg.edu:8443/browse/handle/100/3734
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -18285.3816701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1207 0.0735 -0.0010 0.1413

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5068 -129.5490 -157.5795 -0.0029 -0.0225 -0.5785

JOB |

Energies

Energy Value Units
SCF Done: -18285.3816701 Eh
Zero-point correction 0.041564 Eh
Thermal correction to Energy 0.056944 Eh
Thermal correction to Enthalpy 0.057888 Eh
Thermal correction to Gibbs Free Energy -0.006906 Eh
Sum of electronic and zero-point Energies -18285.340106 Eh
Sum of electronic and thermal Energies -18285.324726 Eh
Sum of electronic and thermal Enthalpies -18285.323782 Eh
Sum of electronic and thermal Free Energies -18285.388576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1207 0.0735 -0.0010 0.1413

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5068 -129.5490 -157.5795 -0.0029 -0.0225 -0.5785

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