GENERAL INFO

Title: /Gaussian_output_files/Me_radical_test_set/TS-Opt J-TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499521
Program: Gaussian 16 ES64L-G16RevA.03
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C8H13
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: -312.193410081 Eh

Spin

S^2

S**2 before annihilation = 0.7804

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9151 0.6819 -0.1493 1.1510

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5042 -52.3440 -48.8278 2.2212 -0.1956 0.2756

JOB |

Energies

Energy Value Units
SCF Done: -312.193410081 Eh
Zero-point correction 0.184771 Eh
Thermal correction to Energy 0.193286 Eh
Thermal correction to Enthalpy 0.194230 Eh
Thermal correction to Gibbs Free Energy 0.151618 Eh
Sum of electronic and zero-point Energies -312.008639 Eh
Sum of electronic and thermal Energies -312.000124 Eh
Sum of electronic and thermal Enthalpies -311.999180 Eh
Sum of electronic and thermal Free Energies -312.041792 Eh

Spin

S^2

S**2 before annihilation = 0.7804

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9151 0.6819 -0.1493 1.1510

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5042 -52.3440 -48.8278 2.2212 -0.1956 0.2756

Report data Creative Commons License
This HTML file Creative Commons License