GENERAL INFO

Title: PRODUCT_66_TRIPLET
Browse item: https://iochem.udg.edu:8443/browse/handle/100/832
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: -2785.26422690 Eh

Spin

S^2

S**2 before annihilation = 2.0694

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0544 -0.6269 -0.0749 4.1033

Quadrupole moment

XX YY ZZ XY XZ YZ
-381.3361 -400.4468 -399.2729 -5.4539 -0.1556 -0.1146

JOB |

Energies

Energy Value Units
SCF Done: -2785.26422697 Eh
Zero-point correction 0.521480 Eh
Thermal correction to Energy 0.549437 Eh
Thermal correction to Enthalpy 0.550381 Eh
Thermal correction to Gibbs Free Energy 0.471865 Eh
Sum of electronic and zero-point Energies -2784.742747 Eh
Sum of electronic and thermal Energies -2784.714790 Eh
Sum of electronic and thermal Enthalpies -2784.713846 Eh
Sum of electronic and thermal Free Energies -2784.792362 Eh

Spin

S^2

S**2 before annihilation = 2.0694

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0544 -0.6269 -0.0749 4.1033

Quadrupole moment

XX YY ZZ XY XZ YZ
-381.3360 -400.4468 -399.2728 -5.4540 -0.1556 -0.1146

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