GENERAL INFO

Title: D7h_s_C7I7+_BLYP
Browse item: https://iochem.udg.edu:8443/browse/handle/100/3733
Program: Gaussian 16 ES64L-G16RevA.03
Author: Escayola, Silvia
Formula: C7I7
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: -345.940770165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0000 -0.0000 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3844 -125.3748 -179.3370 0.0055 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -345.940770165 Eh
Zero-point correction 0.036961 Eh
Thermal correction to Energy 0.050964 Eh
Thermal correction to Enthalpy 0.051908 Eh
Thermal correction to Gibbs Free Energy -0.009257 Eh
Sum of electronic and zero-point Energies -345.903809 Eh
Sum of electronic and thermal Energies -345.889806 Eh
Sum of electronic and thermal Enthalpies -345.888862 Eh
Sum of electronic and thermal Free Energies -345.950027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0000 -0.0000 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3844 -125.3748 -179.3370 0.0055 0.0000 -0.0000

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