GENERAL INFO

Title: TS12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322076
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: -347.799730650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6700 -1.7426 -0.0845 4.0636

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.6234 -37.5250 -50.9010 2.9490 1.1656 -0.4644

JOB |

Energies

Energy Value Units
SCF Done: -347.799730650 Eh
Zero-point correction 0.149262 Eh
Thermal correction to Energy 0.155683 Eh
Thermal correction to Enthalpy 0.156627 Eh
Thermal correction to Gibbs Free Energy 0.118716 Eh
Sum of electronic and zero-point Energies -347.650468 Eh
Sum of electronic and thermal Energies -347.644047 Eh
Sum of electronic and thermal Enthalpies -347.643103 Eh
Sum of electronic and thermal Free Energies -347.681015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6700 -1.7426 -0.0845 4.0636

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.6234 -37.5250 -50.9010 2.9490 1.1656 -0.4644

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