GENERAL INFO

Title: /DFT/triplet TS1_(SHD_to_ADR)_triplet
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328323
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 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -272.551955845 Eh

Spin

S^2

S**2 before annihilation = 2.0306

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0753 -0.0153 0.0989 0.1252

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8114 -41.9232 -45.6882 0.0228 -1.0935 0.0363

JOB |

Energies

Energy Value Units
SCF Done: -272.551955845 Eh
Zero-point correction 0.144609 Eh
Thermal correction to Energy 0.151641 Eh
Thermal correction to Enthalpy 0.152585 Eh
Thermal correction to Gibbs Free Energy 0.112600 Eh
Sum of electronic and zero-point Energies -272.407347 Eh
Sum of electronic and thermal Energies -272.400315 Eh
Sum of electronic and thermal Enthalpies -272.399370 Eh
Sum of electronic and thermal Free Energies -272.439356 Eh

Spin

S^2

S**2 before annihilation = 2.0306

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0753 -0.0153 0.0989 0.1252

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8114 -41.9232 -45.6882 0.0228 -1.0935 0.0363

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