GENERAL INFO

Title: TS1_55_TRIPLET
Browse item: https://iochem.udg.edu:8443/browse/handle/100/830
Program: Gaussian 09 ES64L-G09RevE.01
Author: Artigas, Albert
Formula: C 73 H 6
Calculation type: Geometry optimization TS
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2785.23034460 Eh

Spin

S^2

S**2 before annihilation = 2.0933

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9969 -1.0449 0.1723 5.1079

Quadrupole moment

XX YY ZZ XY XZ YZ
-365.4634 -399.5990 -400.0004 6.9651 -0.0192 1.1543

JOB |

Energies

Energy Value Units
SCF Done: -2785.23034467 Eh
Zero-point correction 0.516209 Eh
Thermal correction to Energy 0.545568 Eh
Thermal correction to Enthalpy 0.546512 Eh
Thermal correction to Gibbs Free Energy 0.462915 Eh
Sum of electronic and zero-point Energies -2784.714135 Eh
Sum of electronic and thermal Energies -2784.684777 Eh
Sum of electronic and thermal Enthalpies -2784.683833 Eh
Sum of electronic and thermal Free Energies -2784.767430 Eh

Spin

S^2

S**2 before annihilation = 2.0933

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9968 -1.0449 0.1723 5.1078

Quadrupole moment

XX YY ZZ XY XZ YZ
-365.4633 -399.5990 -400.0005 6.9651 -0.0191 1.1543

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