GENERAL INFO

Title: /Isomer_1006t TS_1006t
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323440
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: -231.917893653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4722 0.6933 0.8971 3.6526

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3503 -31.6088 -40.9521 -2.3123 -4.7195 -0.9058

JOB |

Energies

Energy Value Units
SCF Done: -231.917893653 Eh
Zero-point correction 0.096985 Eh
Thermal correction to Energy 0.101239 Eh
Thermal correction to Enthalpy 0.102184 Eh
Thermal correction to Gibbs Free Energy 0.069810 Eh
Sum of electronic and zero-point Energies -231.820909 Eh
Sum of electronic and thermal Energies -231.816654 Eh
Sum of electronic and thermal Enthalpies -231.815710 Eh
Sum of electronic and thermal Free Energies -231.848084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4722 0.6933 0.8971 3.6526

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3503 -31.6088 -40.9521 -2.3123 -4.7195 -0.9058

Report data Creative Commons License
This HTML file Creative Commons License