GENERAL INFO

Title: I2_66_TRIPLET
Browse item: https://iochem.udg.edu:8443/browse/handle/100/840
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: -2785.22065252 Eh

Spin

S^2

S**2 before annihilation = 2.2504

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7379 0.3044 0.0118 4.7477

Quadrupole moment

XX YY ZZ XY XZ YZ
-377.3326 -400.1364 -399.6321 2.7426 1.1367 -1.6273

JOB |

Energies

Energy Value Units
SCF Done: -2785.22065252 Eh
Zero-point correction 0.517319 Eh
Thermal correction to Energy 0.546648 Eh
Thermal correction to Enthalpy 0.547592 Eh
Thermal correction to Gibbs Free Energy 0.465028 Eh
Sum of electronic and zero-point Energies -2784.703333 Eh
Sum of electronic and thermal Energies -2784.674005 Eh
Sum of electronic and thermal Enthalpies -2784.673060 Eh
Sum of electronic and thermal Free Energies -2784.755625 Eh

Spin

S^2

S**2 before annihilation = 2.2504

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7378 0.3049 0.0117 4.7477

Quadrupole moment

XX YY ZZ XY XZ YZ
-377.3328 -400.1364 -399.6319 2.7432 1.1367 -1.6269

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