GENERAL INFO

Title: /Isomer_1235t TS_1235t
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323428
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: -231.918661493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6317 -1.1331 2.6262 2.9292

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.3678 -34.6011 -38.8190 -0.0474 -1.4111 2.4713

JOB |

Energies

Energy Value Units
SCF Done: -231.918661493 Eh
Zero-point correction 0.095632 Eh
Thermal correction to Energy 0.100098 Eh
Thermal correction to Enthalpy 0.101042 Eh
Thermal correction to Gibbs Free Energy 0.068293 Eh
Sum of electronic and zero-point Energies -231.823030 Eh
Sum of electronic and thermal Energies -231.818564 Eh
Sum of electronic and thermal Enthalpies -231.817620 Eh
Sum of electronic and thermal Free Energies -231.850368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6317 -1.1331 2.6262 2.9292

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.3678 -34.6011 -38.8190 -0.0474 -1.4111 2.4713

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