GENERAL INFO

Title: /Isomer_1586t TS_1586t
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323416
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: -231.877346147 Eh

Spin

S^2

S**2 before annihilation = 0.9818

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1235 -0.2817 -0.7451 2.2680

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.5830 -31.7809 -39.5190 -1.2307 -0.0660 -0.8558

JOB |

Energies

Energy Value Units
SCF Done: -231.877346147 Eh
Zero-point correction 0.092172 Eh
Thermal correction to Energy 0.097378 Eh
Thermal correction to Enthalpy 0.098322 Eh
Thermal correction to Gibbs Free Energy 0.064202 Eh
Sum of electronic and zero-point Energies -231.785174 Eh
Sum of electronic and thermal Energies -231.779968 Eh
Sum of electronic and thermal Enthalpies -231.779024 Eh
Sum of electronic and thermal Free Energies -231.813145 Eh

Spin

S^2

S**2 before annihilation = 0.9818

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1235 -0.2817 -0.7451 2.2680

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.5830 -31.7809 -39.5190 -1.2307 -0.0659 -0.8558

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