GENERAL INFO

Title: /Gaussian_output_files/Me_radical_test_set/TS-Opt I-TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499520
Program: Gaussian 16 ES64L-G16RevA.03
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C7H11
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: -272.881324024 Eh

Spin

S^2

S**2 before annihilation = 0.7737

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1756 0.6409 -0.0000 0.6645

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3853 -43.6825 -41.5141 -2.6326 0.0010 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -272.881324024 Eh
Zero-point correction 0.153901 Eh
Thermal correction to Energy 0.162236 Eh
Thermal correction to Enthalpy 0.163181 Eh
Thermal correction to Gibbs Free Energy 0.119911 Eh
Sum of electronic and zero-point Energies -272.727423 Eh
Sum of electronic and thermal Energies -272.719088 Eh
Sum of electronic and thermal Enthalpies -272.718143 Eh
Sum of electronic and thermal Free Energies -272.761413 Eh

Spin

S^2

S**2 before annihilation = 0.7737

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1756 0.6409 -0.0000 0.6645

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3853 -43.6825 -41.5141 -2.6326 0.0010 0.0004

Report data Creative Commons License
This HTML file Creative Commons License