GENERAL INFO

Title: PRODUCT_56d_SOS
Browse item: https://iochem.udg.edu:8443/browse/handle/100/837
Program: Gaussian 09 ES64L-G09RevE.01
Author: Artigas, Albert
Formula: C 73 H 6
Calculation type: Single point TS
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2785.26534028 Eh
Zero-point correction 0.522789 Eh
Thermal correction to Energy 0.550657 Eh
Thermal correction to Enthalpy 0.551601 Eh
Thermal correction to Gibbs Free Energy 0.474291 Eh
Sum of electronic and zero-point Energies -2784.742551 Eh
Sum of electronic and thermal Energies -2784.714683 Eh
Sum of electronic and thermal Enthalpies -2784.713739 Eh
Sum of electronic and thermal Free Energies -2784.791050 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0758 -1.2199 -0.5719 3.3579

Quadrupole moment

XX YY ZZ XY XZ YZ
-377.9030 -401.8734 -399.8663 5.1005 4.2023 1.6747

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