GENERAL INFO

Title: TS_56f_CONCERTED
Browse item: https://iochem.udg.edu:8443/browse/handle/100/818
Program: Gaussian 09 ES64L-G09RevE.01
Author: Artigas, Albert
Formula: C 73 H 6
Calculation type: Geometry optimization TS
Method(s): RB3LYP - 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: -2785.22952927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3400 -3.0165 -0.7327 7.9694

Quadrupole moment

XX YY ZZ XY XZ YZ
-357.9325 -403.9686 -401.2755 7.4871 0.5461 1.1140

JOB |

Energies

Energy Value Units
SCF Done: -2785.22952927 Eh
Zero-point correction 0.517407 Eh
Thermal correction to Energy 0.546509 Eh
Thermal correction to Enthalpy 0.547453 Eh
Thermal correction to Gibbs Free Energy 0.465893 Eh
Sum of electronic and zero-point Energies -2784.712123 Eh
Sum of electronic and thermal Energies -2784.683020 Eh
Sum of electronic and thermal Enthalpies -2784.682076 Eh
Sum of electronic and thermal Free Energies -2784.763636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3400 -3.0164 -0.7327 7.9694

Quadrupole moment

XX YY ZZ XY XZ YZ
-357.9324 -403.9686 -401.2755 7.4872 0.5461 1.1140

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