GENERAL INFO

Title: I2_56d_SOS
Browse item: https://iochem.udg.edu:8443/browse/handle/100/843
Program: Gaussian 09 ES64L-G09RevE.01
Author: Artigas, Albert
Formula: C 73 H 6
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2785.24059501 Eh

Spin

S^2

S**2 before annihilation = 1.0189

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0940 -1.4602 -0.0683 3.4220

Quadrupole moment

XX YY ZZ XY XZ YZ
-379.6153 -399.8770 -399.2674 4.3142 0.5765 1.2389

JOB |

Energies

Energy Value Units
SCF Done: -2785.24059501 Eh
Zero-point correction 0.517487 Eh
Thermal correction to Energy 0.546897 Eh
Thermal correction to Enthalpy 0.547841 Eh
Thermal correction to Gibbs Free Energy 0.466012 Eh
Sum of electronic and zero-point Energies -2784.723108 Eh
Sum of electronic and thermal Energies -2784.693698 Eh
Sum of electronic and thermal Enthalpies -2784.692754 Eh
Sum of electronic and thermal Free Energies -2784.774583 Eh

Spin

S^2

S**2 before annihilation = 1.0189

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0939 -1.4601 -0.0681 3.4218

Quadrupole moment

XX YY ZZ XY XZ YZ
-379.6153 -399.8770 -399.2672 4.3143 0.5765 1.2389

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