GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/cyclic-allene-complete/Opt B-TS-cyclopropane-allene-fo_tight_redo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499351
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C9H14
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: -350.827889803 Eh
Zero-point correction 0.201396 Eh
Thermal correction to Energy 0.211246 Eh
Thermal correction to Enthalpy 0.212190 Eh
Thermal correction to Gibbs Free Energy 0.165652 Eh
Sum of electronic and zero-point Energies -350.626494 Eh
Sum of electronic and thermal Energies -350.616644 Eh
Sum of electronic and thermal Enthalpies -350.615700 Eh
Sum of electronic and thermal Free Energies -350.662237 Eh

Spin

S^2

S**2 before annihilation = 0.6485

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3524 0.0601 0.0263 0.3585

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7406 -55.5215 -56.8434 0.2221 -0.5616 1.9705

JOB |

Energies

Energy Value Units
SCF Done: -350.827889803 Eh
Zero-point correction 0.201396 Eh
Thermal correction to Energy 0.211246 Eh
Thermal correction to Enthalpy 0.212190 Eh
Thermal correction to Gibbs Free Energy 0.165652 Eh
Sum of electronic and zero-point Energies -350.626494 Eh
Sum of electronic and thermal Energies -350.616644 Eh
Sum of electronic and thermal Enthalpies -350.615700 Eh
Sum of electronic and thermal Free Energies -350.662237 Eh

Spin

S^2

S**2 before annihilation = 0.6485

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3524 0.0601 0.0263 0.3585

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7406 -55.5215 -56.8434 0.2221 -0.5616 1.9705

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