GENERAL INFO

Title: D7h_s_C7Br7-_BLYP
Browse item: https://iochem.udg.edu:8443/browse/handle/100/3730
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -18285.6945484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0154 -0.0000 -0.0000 0.0154

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.0685 -216.0402 -174.9035 0.0000 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -18285.6945484 Eh
Zero-point correction 0.036977 Eh
Thermal correction to Energy 0.051747 Eh
Thermal correction to Enthalpy 0.052691 Eh
Thermal correction to Gibbs Free Energy -0.008883 Eh
Sum of electronic and zero-point Energies -18285.657571 Eh
Sum of electronic and thermal Energies -18285.642802 Eh
Sum of electronic and thermal Enthalpies -18285.641858 Eh
Sum of electronic and thermal Free Energies -18285.703431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0154 -0.0000 0.0000 0.0154

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.0685 -216.0402 -174.9035 0.0000 -0.0000 0.0000

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