GENERAL INFO

Title: TS_66_CONCERTED
Browse item: https://iochem.udg.edu:8443/browse/handle/100/817
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: -2785.21244452 Eh
Zero-point correction 0.517121 Eh
Thermal correction to Energy 0.546180 Eh
Thermal correction to Enthalpy 0.547124 Eh
Thermal correction to Gibbs Free Energy 0.466262 Eh
Sum of electronic and zero-point Energies -2784.695324 Eh
Sum of electronic and thermal Energies -2784.666264 Eh
Sum of electronic and thermal Enthalpies -2784.665320 Eh
Sum of electronic and thermal Free Energies -2784.746182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5400 -2.3599 -1.4852 6.2021

Quadrupole moment

XX YY ZZ XY XZ YZ
-361.8666 -405.0699 -400.8134 -9.6234 -1.8794 -1.6373

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