GENERAL INFO

Title: PRODUCT_56f_TRIPLET
Browse item: https://iochem.udg.edu:8443/browse/handle/100/834
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: -2785.28167705 Eh

Spin

S^2

S**2 before annihilation = 2.0909

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0789 -0.7943 0.3048 3.1943

Quadrupole moment

XX YY ZZ XY XZ YZ
-381.7280 -398.5266 -399.4472 3.5645 -0.7155 0.1434

JOB |

Energies

Energy Value Units
SCF Done: -2785.28167712 Eh
Zero-point correction 0.521977 Eh
Thermal correction to Energy 0.549818 Eh
Thermal correction to Enthalpy 0.550762 Eh
Thermal correction to Gibbs Free Energy 0.472431 Eh
Sum of electronic and zero-point Energies -2784.759700 Eh
Sum of electronic and thermal Energies -2784.731859 Eh
Sum of electronic and thermal Enthalpies -2784.730915 Eh
Sum of electronic and thermal Free Energies -2784.809246 Eh

Spin

S^2

S**2 before annihilation = 2.0909

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0789 -0.7943 0.3048 3.1943

Quadrupole moment

XX YY ZZ XY XZ YZ
-381.7279 -398.5265 -399.4473 3.5644 -0.7155 0.1435

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