GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/cyclic-allene-O-2-complete/Opt D-TS-BCB-cyclohexadiene-O-2-fo_tight_redo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499453
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C9H12O
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: -424.727042588 Eh
Zero-point correction 0.185748 Eh
Thermal correction to Energy 0.195038 Eh
Thermal correction to Enthalpy 0.195982 Eh
Thermal correction to Gibbs Free Energy 0.150888 Eh
Sum of electronic and zero-point Energies -424.541294 Eh
Sum of electronic and thermal Energies -424.532005 Eh
Sum of electronic and thermal Enthalpies -424.531060 Eh
Sum of electronic and thermal Free Energies -424.576154 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9348 -1.4724 0.0252 4.2014

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8675 -57.1006 -59.9774 0.7842 3.1617 -0.9722

JOB |

Energies

Energy Value Units
SCF Done: -424.727042588 Eh
Zero-point correction 0.185748 Eh
Thermal correction to Energy 0.195038 Eh
Thermal correction to Enthalpy 0.195982 Eh
Thermal correction to Gibbs Free Energy 0.150888 Eh
Sum of electronic and zero-point Energies -424.541294 Eh
Sum of electronic and thermal Energies -424.532005 Eh
Sum of electronic and thermal Enthalpies -424.531060 Eh
Sum of electronic and thermal Free Energies -424.576154 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9348 -1.4724 0.0252 4.2014

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8675 -57.1006 -59.9774 0.7842 3.1617 -0.9722

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