GENERAL INFO

Title: I2_55_Singlet_Open_Shell
Browse item: https://iochem.udg.edu:8443/browse/handle/100/845
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: -2785.25534941 Eh

Spin

S^2

S**2 before annihilation = 1.0657

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4158 -0.6128 0.3074 2.5112

Quadrupole moment

XX YY ZZ XY XZ YZ
-382.0174 -398.7707 -399.2842 4.5609 -0.4206 0.9276

JOB |

Energies

Energy Value Units
SCF Done: -2785.25534942 Eh
Zero-point correction 0.518591 Eh
Thermal correction to Energy 0.547833 Eh
Thermal correction to Enthalpy 0.548777 Eh
Thermal correction to Gibbs Free Energy 0.466906 Eh
Sum of electronic and zero-point Energies -2784.736758 Eh
Sum of electronic and thermal Energies -2784.707517 Eh
Sum of electronic and thermal Enthalpies -2784.706572 Eh
Sum of electronic and thermal Free Energies -2784.788443 Eh

Spin

S^2

S**2 before annihilation = 1.0657

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4157 -0.6128 0.3073 2.5111

Quadrupole moment

XX YY ZZ XY XZ YZ
-382.0172 -398.7711 -399.2840 4.5611 -0.4207 0.9275

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