GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/ABO2-complete/Opt ABO_L-TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499391
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C15H22
Calculation type: Geometry optimization TS
Method(s): uwb97xd - Grimme-D2
Temperature 298.150 298.150 K
Pressure 1.00000 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: -584.016430323 Eh
Zero-point correction 0.333369 Eh
Thermal correction to Energy 0.346438 Eh
Thermal correction to Enthalpy 0.347382 Eh
Thermal correction to Gibbs Free Energy 0.294036 Eh
Sum of electronic and zero-point Energies -583.683061 Eh
Sum of electronic and thermal Energies -583.669992 Eh
Sum of electronic and thermal Enthalpies -583.669048 Eh
Sum of electronic and thermal Free Energies -583.722394 Eh

Spin

S^2

S**2 before annihilation = 0.4983

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9784 0.6745 -0.4817 1.2822

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4933 -94.3157 -92.6090 -0.5128 0.0289 0.8752

JOB |

Energies

Energy Value Units
SCF Done: -584.016430323 Eh
Zero-point correction 0.333369 Eh
Thermal correction to Energy 0.346438 Eh
Thermal correction to Enthalpy 0.347382 Eh
Thermal correction to Gibbs Free Energy 0.294036 Eh
Sum of electronic and zero-point Energies -583.683061 Eh
Sum of electronic and thermal Energies -583.669992 Eh
Sum of electronic and thermal Enthalpies -583.669048 Eh
Sum of electronic and thermal Free Energies -583.722394 Eh

Spin

S^2

S**2 before annihilation = 0.4983

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9784 0.6745 -0.4817 1.2822

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4933 -94.3157 -92.6090 -0.5128 0.0289 0.8752

Report data Creative Commons License
This HTML file Creative Commons License