GENERAL INFO

Title: /DFT/singlet TS2_(ADR_to_CDE)_singlet
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328312
Program: Gaussian 16 ES64L-G16RevC.01
Author: Avivi, Yuval
Formula: C7H10
Calculation type: Geometry optimization TS
Method(s): UM062X
Temperature 298.150 K
Pressure 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: -272.514753551 Eh

Spin

S^2

S**2 before annihilation = 0.9755

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2103 -0.5149 0.2437 0.6072

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4265 -42.4664 -47.6551 -0.9093 0.3077 0.2434

JOB |

Energies

Energy Value Units
SCF Done: -272.514753551 Eh
Zero-point correction 0.140947 Eh
Thermal correction to Energy 0.148390 Eh
Thermal correction to Enthalpy 0.149334 Eh
Thermal correction to Gibbs Free Energy 0.109499 Eh
Sum of electronic and zero-point Energies -272.373806 Eh
Sum of electronic and thermal Energies -272.366364 Eh
Sum of electronic and thermal Enthalpies -272.365420 Eh
Sum of electronic and thermal Free Energies -272.405255 Eh

Spin

S^2

S**2 before annihilation = 0.9755

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2103 -0.5149 0.2437 0.6072

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4265 -42.4664 -47.6551 -0.9093 0.3077 0.2434

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