GENERAL INFO

Title: PRODUCT_66_SOS
Browse item: https://iochem.udg.edu:8443/browse/handle/100/833
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 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2785.26288383 Eh

Spin

S^2

S**2 before annihilation = 0.9219

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6669 -0.2908 -0.0643 4.6764

Quadrupole moment

XX YY ZZ XY XZ YZ
-382.8439 -398.7874 -400.0310 -5.9809 -0.2364 0.1327

JOB |

Energies

Energy Value Units
SCF Done: -2785.26288383 Eh
Zero-point correction 0.521227 Eh
Thermal correction to Energy 0.549227 Eh
Thermal correction to Enthalpy 0.550171 Eh
Thermal correction to Gibbs Free Energy 0.472605 Eh
Sum of electronic and zero-point Energies -2784.741657 Eh
Sum of electronic and thermal Energies -2784.713657 Eh
Sum of electronic and thermal Enthalpies -2784.712713 Eh
Sum of electronic and thermal Free Energies -2784.790279 Eh

Spin

S^2

S**2 before annihilation = 0.9219

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6669 -0.2909 -0.0638 4.6764

Quadrupole moment

XX YY ZZ XY XZ YZ
-382.8440 -398.7876 -400.0306 -5.9809 -0.2370 0.1324

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