GENERAL INFO

Title: TS1_66_SOS
Browse item: https://iochem.udg.edu:8443/browse/handle/100/827
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 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2785.20774100 Eh

Spin

S^2

S**2 before annihilation = 1.1314

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1144 0.3642 -0.4089 7.1355

Quadrupole moment

XX YY ZZ XY XZ YZ
-364.8991 -401.0173 -400.1889 4.8675 1.2069 -0.8086

JOB |

Energies

Energy Value Units
SCF Done: -2785.20774107 Eh
Zero-point correction 0.515534 Eh
Thermal correction to Energy 0.544798 Eh
Thermal correction to Enthalpy 0.545743 Eh
Thermal correction to Gibbs Free Energy 0.464176 Eh
Sum of electronic and zero-point Energies -2784.692207 Eh
Sum of electronic and thermal Energies -2784.662943 Eh
Sum of electronic and thermal Enthalpies -2784.661998 Eh
Sum of electronic and thermal Free Energies -2784.743565 Eh

Spin

S^2

S**2 before annihilation = 1.1314

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1145 0.3642 -0.4089 7.1355

Quadrupole moment

XX YY ZZ XY XZ YZ
-364.8990 -401.0174 -400.1889 4.8675 1.2069 -0.8087

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