GENERAL INFO

Title: /Isomer_177 TS_177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323568
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: -232.007889212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7124 2.8525 -0.6109 3.3827

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.3739 -40.1517 -36.0704 -2.5646 -0.8563 1.3387

JOB |

Energies

Energy Value Units
SCF Done: -232.007889212 Eh
Zero-point correction 0.096345 Eh
Thermal correction to Energy 0.100823 Eh
Thermal correction to Enthalpy 0.101767 Eh
Thermal correction to Gibbs Free Energy 0.068905 Eh
Sum of electronic and zero-point Energies -231.911544 Eh
Sum of electronic and thermal Energies -231.907066 Eh
Sum of electronic and thermal Enthalpies -231.906122 Eh
Sum of electronic and thermal Free Energies -231.938984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7124 2.8526 -0.6109 3.3827

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.3739 -40.1518 -36.0704 -2.5646 -0.8563 1.3387

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