GENERAL INFO

Title: TS1_55_SOS
Browse item: https://iochem.udg.edu:8443/browse/handle/100/831
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: -2785.22892587 Eh

Spin

S^2

S**2 before annihilation = 1.0608

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1030 -0.9761 0.0888 5.1963

Quadrupole moment

XX YY ZZ XY XZ YZ
-364.7317 -399.5469 -400.1870 7.0243 0.0185 1.0663

JOB |

Energies

Energy Value Units
SCF Done: -2785.22892587 Eh
Zero-point correction 0.516050 Eh
Thermal correction to Energy 0.545459 Eh
Thermal correction to Enthalpy 0.546403 Eh
Thermal correction to Gibbs Free Energy 0.463652 Eh
Sum of electronic and zero-point Energies -2784.712876 Eh
Sum of electronic and thermal Energies -2784.683467 Eh
Sum of electronic and thermal Enthalpies -2784.682523 Eh
Sum of electronic and thermal Free Energies -2784.765274 Eh

Spin

S^2

S**2 before annihilation = 1.0608

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1029 -0.9760 0.0887 5.1962

Quadrupole moment

XX YY ZZ XY XZ YZ
-364.7320 -399.5464 -400.1871 7.0244 0.0183 1.0663

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