GENERAL INFO

Title: I2_55_TRIPLET
Browse item: https://iochem.udg.edu:8443/browse/handle/100/844
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: -2785.25534654 Eh

Spin

S^2

S**2 before annihilation = 2.0656

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3764 -0.6152 0.3077 2.4739

Quadrupole moment

XX YY ZZ XY XZ YZ
-382.1649 -398.8171 -399.2462 4.5557 -0.4037 0.9617

JOB |

Energies

Energy Value Units
SCF Done: -2785.25534654 Eh
Zero-point correction 0.518592 Eh
Thermal correction to Energy 0.547838 Eh
Thermal correction to Enthalpy 0.548782 Eh
Thermal correction to Gibbs Free Energy 0.465871 Eh
Sum of electronic and zero-point Energies -2784.736754 Eh
Sum of electronic and thermal Energies -2784.707509 Eh
Sum of electronic and thermal Enthalpies -2784.706565 Eh
Sum of electronic and thermal Free Energies -2784.789476 Eh

Spin

S^2

S**2 before annihilation = 2.0656

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3766 -0.6152 0.3077 2.4741

Quadrupole moment

XX YY ZZ XY XZ YZ
-382.1657 -398.8169 -399.2459 4.5554 -0.4034 0.9616

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