GENERAL INFO

Title: /Gaussian_output_files/Me_radical_test_set/TS-Opt F-TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499517
Program: Gaussian 16 ES64L-G16RevA.03
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C7H13
Calculation type: Geometry optimization TS
Method(s): uwb97xd - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -274.151813675 Eh

Spin

S^2

S**2 before annihilation = 0.7844

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6361 -0.0730 -0.1377 0.6550

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6528 -45.2600 -44.8222 -1.3551 -0.2750 0.3606

JOB |

Energies

Energy Value Units
SCF Done: -274.151813675 Eh
Zero-point correction 0.180147 Eh
Thermal correction to Energy 0.187815 Eh
Thermal correction to Enthalpy 0.188760 Eh
Thermal correction to Gibbs Free Energy 0.148354 Eh
Sum of electronic and zero-point Energies -273.971666 Eh
Sum of electronic and thermal Energies -273.963998 Eh
Sum of electronic and thermal Enthalpies -273.963054 Eh
Sum of electronic and thermal Free Energies -274.003460 Eh

Spin

S^2

S**2 before annihilation = 0.7844

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6361 -0.0730 -0.1377 0.6550

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6528 -45.2600 -44.8222 -1.3551 -0.2750 0.3606

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