GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/cubene-complete/Opt F-TS-cubene-fo_tight_redo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499409
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C14H16
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: -542.197831032 Eh
Zero-point correction 0.257426 Eh
Thermal correction to Energy 0.268132 Eh
Thermal correction to Enthalpy 0.269076 Eh
Thermal correction to Gibbs Free Energy 0.220058 Eh
Sum of electronic and zero-point Energies -541.940405 Eh
Sum of electronic and thermal Energies -541.929699 Eh
Sum of electronic and thermal Enthalpies -541.928755 Eh
Sum of electronic and thermal Free Energies -541.977773 Eh

Spin

S^2

S**2 before annihilation = 0.3604

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8083 -0.5086 1.6980 1.9481

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8251 -82.4470 -85.5379 0.4973 -0.8419 0.1161

JOB |

Energies

Energy Value Units
SCF Done: -542.197831032 Eh
Zero-point correction 0.257426 Eh
Thermal correction to Energy 0.268132 Eh
Thermal correction to Enthalpy 0.269076 Eh
Thermal correction to Gibbs Free Energy 0.220058 Eh
Sum of electronic and zero-point Energies -541.940405 Eh
Sum of electronic and thermal Energies -541.929699 Eh
Sum of electronic and thermal Enthalpies -541.928755 Eh
Sum of electronic and thermal Free Energies -541.977773 Eh

Spin

S^2

S**2 before annihilation = 0.3604

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8083 -0.5086 1.6980 1.9481

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8251 -82.4470 -85.5379 0.4973 -0.8419 0.1161

Report data Creative Commons License
This HTML file Creative Commons License