GENERAL INFO

Title: s_C6I6+2_BLYP
Browse item: https://iochem.udg.edu:8443/browse/handle/100/3740
Program: Gaussian 16 ES64L-G16RevA.03
Author: Escayola, Silvia
Formula: C6I6
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: 2 1

Full point group
Full point group D2H NOp 8

JOB |

Energies

Energy Value Units
SCF Done: -296.158062966 Eh

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
-149.6484 -62.7485 -62.7533 0.0000 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -296.158062966 Eh
Zero-point correction 0.033741 Eh
Thermal correction to Energy 0.048809 Eh
Thermal correction to Enthalpy 0.049753 Eh
Thermal correction to Gibbs Free Energy -0.015273 Eh
Sum of electronic and zero-point Energies -296.124322 Eh
Sum of electronic and thermal Energies -296.109254 Eh
Sum of electronic and thermal Enthalpies -296.108310 Eh
Sum of electronic and thermal Free Energies -296.173336 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
-149.6484 -62.7485 -62.7533 0.0000 -0.0000 0.0000

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