GENERAL INFO

Title: /Isomer_196 TS_196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323509
Program: Gaussian 16 ES64L-G16RevC.01
Author: Rodriguez, Sindy
Formula: C6H6
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: -231.917761764 Eh

Spin

S^2

S**2 before annihilation = 0.4486

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5129 1.4020 -0.6743 1.6381

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.1217 -36.6907 -39.8104 0.8406 0.6247 1.9633

JOB |

Energies

Energy Value Units
SCF Done: -231.917761764 Eh
Zero-point correction 0.090710 Eh
Thermal correction to Energy 0.097016 Eh
Thermal correction to Enthalpy 0.097961 Eh
Thermal correction to Gibbs Free Energy 0.061192 Eh
Sum of electronic and zero-point Energies -231.827052 Eh
Sum of electronic and thermal Energies -231.820745 Eh
Sum of electronic and thermal Enthalpies -231.819801 Eh
Sum of electronic and thermal Free Energies -231.856570 Eh

Spin

S^2

S**2 before annihilation = 0.4486

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5129 1.4020 -0.6743 1.6381

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.1217 -36.6907 -39.8104 0.8406 0.6247 1.9633

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