GENERAL INFO

Title: TS4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322071
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization TS
Method(s): RCAM-B3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -347.806113317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 2.1085 2.1085

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6233 -33.4924 -39.9972 -0.0000 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.806113317 Eh
Zero-point correction 0.153215 Eh
Thermal correction to Energy 0.159300 Eh
Thermal correction to Enthalpy 0.160244 Eh
Thermal correction to Gibbs Free Energy 0.123340 Eh
Sum of electronic and zero-point Energies -347.652898 Eh
Sum of electronic and thermal Energies -347.646813 Eh
Sum of electronic and thermal Enthalpies -347.645869 Eh
Sum of electronic and thermal Free Energies -347.682774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 2.1085 2.1085

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6233 -33.4924 -39.9972 -0.0000 -0.0000 -0.0000

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