GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/ABO-complete/Opt B-TS-cyclopropane-ABO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499475
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C10H16
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: -390.101626454 Eh
Zero-point correction 0.232237 Eh
Thermal correction to Energy 0.242002 Eh
Thermal correction to Enthalpy 0.242946 Eh
Thermal correction to Gibbs Free Energy 0.197104 Eh
Sum of electronic and zero-point Energies -389.869390 Eh
Sum of electronic and thermal Energies -389.859624 Eh
Sum of electronic and thermal Enthalpies -389.858680 Eh
Sum of electronic and thermal Free Energies -389.904523 Eh

Spin

S^2

S**2 before annihilation = 0.7004

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0505 0.5077 0.0158 0.5104

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2688 -63.3404 -63.0541 -0.0816 -0.1642 -0.0474

JOB |

Energies

Energy Value Units
SCF Done: -390.101626454 Eh
Zero-point correction 0.232237 Eh
Thermal correction to Energy 0.242002 Eh
Thermal correction to Enthalpy 0.242946 Eh
Thermal correction to Gibbs Free Energy 0.197104 Eh
Sum of electronic and zero-point Energies -389.869390 Eh
Sum of electronic and thermal Energies -389.859624 Eh
Sum of electronic and thermal Enthalpies -389.858680 Eh
Sum of electronic and thermal Free Energies -389.904523 Eh

Spin

S^2

S**2 before annihilation = 0.7004

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0505 0.5077 0.0158 0.5104

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2688 -63.3404 -63.0541 -0.0816 -0.1642 -0.0474

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