GENERAL INFO

Title: I2_56d_TRIPLET
Browse item: https://iochem.udg.edu:443/browse/handle/100/842
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 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2785.24094107 Eh

Spin

S^2

S**2 before annihilation = 2.0664

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6563 -1.0541 -0.6256 2.9254

Quadrupole moment

XX YY ZZ XY XZ YZ
-382.3919 -399.1339 -398.8536 3.3925 1.3466 0.9856

JOB |

Energies

Energy Value Units
SCF Done: -2785.24094107 Eh
Zero-point correction 0.517690 Eh
Thermal correction to Energy 0.547026 Eh
Thermal correction to Enthalpy 0.547970 Eh
Thermal correction to Gibbs Free Energy 0.465343 Eh
Sum of electronic and zero-point Energies -2784.723251 Eh
Sum of electronic and thermal Energies -2784.693915 Eh
Sum of electronic and thermal Enthalpies -2784.692971 Eh
Sum of electronic and thermal Free Energies -2784.775598 Eh

Spin

S^2

S**2 before annihilation = 2.0664

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6562 -1.0541 -0.6256 2.9254

Quadrupole moment

XX YY ZZ XY XZ YZ
-382.3917 -399.1339 -398.8536 3.3926 1.3466 0.9856

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