GENERAL INFO

Title: TS_55_CONCERTED
Browse item: https://iochem.udg.edu:8443/browse/handle/100/820
Program: Gaussian 09 ES64L-G09RevE.01
Author: Artigas, Albert
Formula: C 73 H 6
Calculation type: Single point Structure
Method(s): RB3LYP - 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: -2785.22568918 Eh
Zero-point correction 0.517439 Eh
Thermal correction to Energy 0.546650 Eh
Thermal correction to Enthalpy 0.547594 Eh
Thermal correction to Gibbs Free Energy 0.465482 Eh
Sum of electronic and zero-point Energies -2784.708250 Eh
Sum of electronic and thermal Energies -2784.679039 Eh
Sum of electronic and thermal Enthalpies -2784.678095 Eh
Sum of electronic and thermal Free Energies -2784.760208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2491 -2.6647 0.1919 6.7963

Quadrupole moment

XX YY ZZ XY XZ YZ
-362.0114 -403.1958 -398.9948 7.0095 0.5836 -1.2977

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