GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/cubene-complete/Opt H-TS-cubene-fo-2.1_tight_redo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499411
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C13H12
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: -501.644013777 Eh
Zero-point correction 0.204013 Eh
Thermal correction to Energy 0.213571 Eh
Thermal correction to Enthalpy 0.214515 Eh
Thermal correction to Gibbs Free Energy 0.167235 Eh
Sum of electronic and zero-point Energies -501.440001 Eh
Sum of electronic and thermal Energies -501.430443 Eh
Sum of electronic and thermal Enthalpies -501.429499 Eh
Sum of electronic and thermal Free Energies -501.476779 Eh

Spin

S^2

S**2 before annihilation = 0.2031

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9352 0.0000 1.8278 2.0532

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5454 -72.4614 -76.3276 0.0000 -2.0202 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -501.644013777 Eh
Zero-point correction 0.204013 Eh
Thermal correction to Energy 0.213571 Eh
Thermal correction to Enthalpy 0.214515 Eh
Thermal correction to Gibbs Free Energy 0.167235 Eh
Sum of electronic and zero-point Energies -501.440001 Eh
Sum of electronic and thermal Energies -501.430443 Eh
Sum of electronic and thermal Enthalpies -501.429499 Eh
Sum of electronic and thermal Free Energies -501.476779 Eh

Spin

S^2

S**2 before annihilation = 0.2031

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9352 0.0000 1.8278 2.0532

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5454 -72.4614 -76.3276 0.0000 -2.0202 0.0000

Report data Creative Commons License
This HTML file Creative Commons License