GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/ABO-complete/Opt L-TS-ABO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499485
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C15H22
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: -584.021696082 Eh
Zero-point correction 0.332624 Eh
Thermal correction to Energy 0.345768 Eh
Thermal correction to Enthalpy 0.346712 Eh
Thermal correction to Gibbs Free Energy 0.293684 Eh
Sum of electronic and zero-point Energies -583.689072 Eh
Sum of electronic and thermal Energies -583.675928 Eh
Sum of electronic and thermal Enthalpies -583.674984 Eh
Sum of electronic and thermal Free Energies -583.728012 Eh

Spin

S^2

S**2 before annihilation = 0.5043

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4937 -0.5210 0.1573 0.7348

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0848 -94.0917 -92.2871 0.2980 0.0669 0.3418

JOB |

Energies

Energy Value Units
SCF Done: -584.021696082 Eh
Zero-point correction 0.332624 Eh
Thermal correction to Energy 0.345768 Eh
Thermal correction to Enthalpy 0.346712 Eh
Thermal correction to Gibbs Free Energy 0.293684 Eh
Sum of electronic and zero-point Energies -583.689072 Eh
Sum of electronic and thermal Energies -583.675928 Eh
Sum of electronic and thermal Enthalpies -583.674984 Eh
Sum of electronic and thermal Free Energies -583.728012 Eh

Spin

S^2

S**2 before annihilation = 0.5043

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4937 -0.5210 0.1573 0.7348

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0848 -94.0918 -92.2871 0.2980 0.0669 0.3418

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