GENERAL INFO

Title: /Isomer_1565t TS_1565t
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323419
Program: Gaussian 16 ES64L-G16RevC.01
Author: Rodriguez, Sindy
Formula: C6H6
Calculation type: Geometry optimization TS
Method(s): RM062X
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: -231.927181522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4294 0.2943 -2.6706 3.0433

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.3450 -33.3621 -41.7311 0.3184 -0.6560 0.7200

JOB |

Energies

Energy Value Units
SCF Done: -231.927181522 Eh
Zero-point correction 0.095478 Eh
Thermal correction to Energy 0.100032 Eh
Thermal correction to Enthalpy 0.100977 Eh
Thermal correction to Gibbs Free Energy 0.068042 Eh
Sum of electronic and zero-point Energies -231.831704 Eh
Sum of electronic and thermal Energies -231.827149 Eh
Sum of electronic and thermal Enthalpies -231.826205 Eh
Sum of electronic and thermal Free Energies -231.859140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4294 0.2943 -2.6706 3.0433

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.3450 -33.3621 -41.7311 0.3184 -0.6560 0.7200

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