GENERAL INFO

Title: I1_56d_TRIPLET
Browse item: https://iochem.udg.edu:8443/browse/handle/100/848
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: -2785.24241478 Eh

Spin

S^2

S**2 before annihilation = 2.0763

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3379 -0.3099 -0.1660 0.4876

Quadrupole moment

XX YY ZZ XY XZ YZ
-397.3934 -395.5589 -395.4172 1.7490 1.0992 0.1117

JOB |

Energies

Energy Value Units
SCF Done: -2785.24241478 Eh
Zero-point correction 0.516284 Eh
Thermal correction to Energy 0.546751 Eh
Thermal correction to Enthalpy 0.547695 Eh
Thermal correction to Gibbs Free Energy 0.458688 Eh
Sum of electronic and zero-point Energies -2784.726131 Eh
Sum of electronic and thermal Energies -2784.695664 Eh
Sum of electronic and thermal Enthalpies -2784.694719 Eh
Sum of electronic and thermal Free Energies -2784.783727 Eh

Spin

S^2

S**2 before annihilation = 2.0763

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3380 -0.3102 -0.1662 0.4879

Quadrupole moment

XX YY ZZ XY XZ YZ
-397.3937 -395.5587 -395.4172 1.7482 1.0996 0.1117

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