GENERAL INFO

Title: TS10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322078
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: -347.849346846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2476 -0.3538 0.2237 6.2616

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.8484 -36.6964 -51.2840 0.8459 -0.3925 -0.6483

JOB |

Energies

Energy Value Units
SCF Done: -347.849346846 Eh
Zero-point correction 0.150168 Eh
Thermal correction to Energy 0.156651 Eh
Thermal correction to Enthalpy 0.157595 Eh
Thermal correction to Gibbs Free Energy 0.119543 Eh
Sum of electronic and zero-point Energies -347.699179 Eh
Sum of electronic and thermal Energies -347.692696 Eh
Sum of electronic and thermal Enthalpies -347.691752 Eh
Sum of electronic and thermal Free Energies -347.729804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2476 -0.3538 0.2237 6.2616

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.8484 -36.6964 -51.2840 0.8459 -0.3925 -0.6483

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