GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/ABO-complete/Opt K-TS-ABO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499484
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C14H20
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: -544.750584620 Eh
Zero-point correction 0.303820 Eh
Thermal correction to Energy 0.316157 Eh
Thermal correction to Enthalpy 0.317101 Eh
Thermal correction to Gibbs Free Energy 0.265207 Eh
Sum of electronic and zero-point Energies -544.446765 Eh
Sum of electronic and thermal Energies -544.434428 Eh
Sum of electronic and thermal Enthalpies -544.433484 Eh
Sum of electronic and thermal Free Energies -544.485377 Eh

Spin

S^2

S**2 before annihilation = 0.0680

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5061 0.6428 0.1582 0.8333

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2509 -86.8840 -86.0214 0.8609 2.3005 -0.8601

JOB |

Energies

Energy Value Units
SCF Done: -544.750584620 Eh
Zero-point correction 0.303820 Eh
Thermal correction to Energy 0.316157 Eh
Thermal correction to Enthalpy 0.317101 Eh
Thermal correction to Gibbs Free Energy 0.265207 Eh
Sum of electronic and zero-point Energies -544.446765 Eh
Sum of electronic and thermal Energies -544.434428 Eh
Sum of electronic and thermal Enthalpies -544.433484 Eh
Sum of electronic and thermal Free Energies -544.485377 Eh

Spin

S^2

S**2 before annihilation = 0.0680

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5061 0.6428 0.1582 0.8333

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2509 -86.8840 -86.0214 0.8609 2.3005 -0.8601

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