GENERAL INFO

Title: /Isomer_657t TS_657t
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323467
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: -231.980653263 Eh

Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6520 -1.0958 0.3394 1.3195

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.4450 -36.5215 -35.7854 -1.9736 0.2617 1.7331

JOB |

Energies

Energy Value Units
SCF Done: -231.980653263 Eh
Zero-point correction 0.096195 Eh
Thermal correction to Energy 0.100920 Eh
Thermal correction to Enthalpy 0.101864 Eh
Thermal correction to Gibbs Free Energy 0.068453 Eh
Sum of electronic and zero-point Energies -231.884458 Eh
Sum of electronic and thermal Energies -231.879733 Eh
Sum of electronic and thermal Enthalpies -231.878789 Eh
Sum of electronic and thermal Free Energies -231.912200 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6520 -1.0958 0.3394 1.3195

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.4450 -36.5215 -35.7854 -1.9736 0.2617 1.7331

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