GENERAL INFO

Title: s_C7I7+_BLYP
Browse item: https://iochem.udg.edu:8443/browse/handle/100/3732
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -345.995593145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8957 -0.1541 -0.0361 0.9096

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0459 -137.0800 -159.5566 0.1583 -1.5746 1.3314

JOB |

Energies

Energy Value Units
SCF Done: -345.995593145 Eh
Zero-point correction 0.037674 Eh
Thermal correction to Energy 0.055684 Eh
Thermal correction to Enthalpy 0.056629 Eh
Thermal correction to Gibbs Free Energy -0.021051 Eh
Sum of electronic and zero-point Energies -345.957920 Eh
Sum of electronic and thermal Energies -345.939909 Eh
Sum of electronic and thermal Enthalpies -345.938964 Eh
Sum of electronic and thermal Free Energies -346.016644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8957 -0.1541 -0.0361 0.9096

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0459 -137.0800 -159.5566 0.1583 -1.5746 1.3314

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