GENERAL INFO

Title: /DFT/singlet TS1_(SHD_to_ADR)_singlet
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328313
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: Version=ES64L-G16RevC.01

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -272.536646291 Eh

Spin

S^2

S**2 before annihilation = 1.0043

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1045 -0.2615 0.1772 0.3328

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7517 -42.1864 -45.8032 0.2284 -1.1718 0.1001

JOB |

Energies

Energy Value Units
SCF Done: -272.536646291 Eh
Zero-point correction 0.144212 Eh
Thermal correction to Energy 0.151300 Eh
Thermal correction to Enthalpy 0.152245 Eh
Thermal correction to Gibbs Free Energy 0.113436 Eh
Sum of electronic and zero-point Energies -272.392434 Eh
Sum of electronic and thermal Energies -272.385346 Eh
Sum of electronic and thermal Enthalpies -272.384402 Eh
Sum of electronic and thermal Free Energies -272.423211 Eh

Spin

S^2

S**2 before annihilation = 1.0043

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1045 -0.2615 0.1772 0.3328

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7517 -42.1864 -45.8032 0.2284 -1.1718 0.1001

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