GENERAL INFO

Title: /Isomer_987t TS_987t
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323443
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: -231.940016837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4227 1.8821 1.3931 4.1470

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6172 -34.5479 -34.7124 4.9116 2.9544 -1.2092

JOB |

Energies

Energy Value Units
SCF Done: -231.940016837 Eh
Zero-point correction 0.094177 Eh
Thermal correction to Energy 0.099058 Eh
Thermal correction to Enthalpy 0.100003 Eh
Thermal correction to Gibbs Free Energy 0.066316 Eh
Sum of electronic and zero-point Energies -231.845840 Eh
Sum of electronic and thermal Energies -231.840958 Eh
Sum of electronic and thermal Enthalpies -231.840014 Eh
Sum of electronic and thermal Free Energies -231.873700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4227 1.8821 1.3931 4.1470

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6172 -34.5479 -34.7124 4.9116 2.9544 -1.2092

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