GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/cubene-complete/Opt D-TS-BCB-cubene-fo_tight_redo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499407
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C12H12
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: -463.614279673 Eh
Zero-point correction 0.197648 Eh
Thermal correction to Energy 0.206710 Eh
Thermal correction to Enthalpy 0.207654 Eh
Thermal correction to Gibbs Free Energy 0.162296 Eh
Sum of electronic and zero-point Energies -463.416632 Eh
Sum of electronic and thermal Energies -463.407570 Eh
Sum of electronic and thermal Enthalpies -463.406626 Eh
Sum of electronic and thermal Free Energies -463.451984 Eh

Spin

S^2

S**2 before annihilation = 0.2984

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8008 -1.4398 0.7873 1.8260

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7087 -70.3671 -71.6447 -0.2895 4.8451 1.9140

JOB |

Energies

Energy Value Units
SCF Done: -463.614279673 Eh
Zero-point correction 0.197648 Eh
Thermal correction to Energy 0.206710 Eh
Thermal correction to Enthalpy 0.207654 Eh
Thermal correction to Gibbs Free Energy 0.162296 Eh
Sum of electronic and zero-point Energies -463.416632 Eh
Sum of electronic and thermal Energies -463.407570 Eh
Sum of electronic and thermal Enthalpies -463.406626 Eh
Sum of electronic and thermal Free Energies -463.451984 Eh

Spin

S^2

S**2 before annihilation = 0.2984

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8008 -1.4398 0.7873 1.8260

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7087 -70.3671 -71.6447 -0.2895 4.8451 1.9140

Report data Creative Commons License
This HTML file Creative Commons License