GENERAL INFO

Title: TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322073
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: -347.810360097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 1.0623 1.0623

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3944 -34.9084 -41.2898 2.9634 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.810360097 Eh
Zero-point correction 0.153029 Eh
Thermal correction to Energy 0.159129 Eh
Thermal correction to Enthalpy 0.160073 Eh
Thermal correction to Gibbs Free Energy 0.123716 Eh
Sum of electronic and zero-point Energies -347.657331 Eh
Sum of electronic and thermal Energies -347.651231 Eh
Sum of electronic and thermal Enthalpies -347.650287 Eh
Sum of electronic and thermal Free Energies -347.686644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 1.0623 1.0623

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3944 -34.9084 -41.2898 2.9634 -0.0000 -0.0000

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