GENERAL INFO

Title: s_C7Br7-_BLYP
Browse item: https://iochem.udg.edu:8443/browse/handle/100/3731
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: -18285.7698296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 -0.7180 0.0001 0.7180

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.2696 -201.0263 -182.0619 0.0004 1.1304 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -18285.7698296 Eh
Zero-point correction 0.039270 Eh
Thermal correction to Energy 0.056866 Eh
Thermal correction to Enthalpy 0.057810 Eh
Thermal correction to Gibbs Free Energy -0.014928 Eh
Sum of electronic and zero-point Energies -18285.730560 Eh
Sum of electronic and thermal Energies -18285.712964 Eh
Sum of electronic and thermal Enthalpies -18285.712020 Eh
Sum of electronic and thermal Free Energies -18285.784758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 -0.7180 0.0001 0.7180

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.2696 -201.0263 -182.0619 0.0004 1.1304 -0.0005

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