GENERAL INFO

Title: /Gaussian_output_files/Me_radical_test_set/TS-Opt D-TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499515
Program: Gaussian 16 ES64L-G16RevA.03
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C5H9
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: -195.569515995 Eh

Spin

S^2

S**2 before annihilation = 0.7786

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4262 0.0000 -0.8139 0.9187

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.8795 -31.2141 -31.4577 -0.0000 1.4431 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -195.569515995 Eh
Zero-point correction 0.119534 Eh
Thermal correction to Energy 0.125908 Eh
Thermal correction to Enthalpy 0.126852 Eh
Thermal correction to Gibbs Free Energy 0.089641 Eh
Sum of electronic and zero-point Energies -195.449982 Eh
Sum of electronic and thermal Energies -195.443608 Eh
Sum of electronic and thermal Enthalpies -195.442664 Eh
Sum of electronic and thermal Free Energies -195.479875 Eh

Spin

S^2

S**2 before annihilation = 0.7786

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4262 0.0000 -0.8139 0.9187

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.8795 -31.2141 -31.4577 -0.0000 1.4431 -0.0000

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