GENERAL INFO

Title: ts12dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C17H15
Calculation type: Geometry optimization TS
Method(s): RwB97XD - Grimme-D2
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: -656.288279770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0987 4.5217 -1.0796 4.6498

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7866 -5.3060 -100.2440 1.6659 -0.3428 -1.1349

JOB |

Energies

Energy Value Units
SCF Done: -656.288279770 Eh
Zero-point correction 0.263588 Eh
Thermal correction to Energy 0.277965 Eh
Thermal correction to Enthalpy 0.278909 Eh
Thermal correction to Gibbs Free Energy 0.220069 Eh
Sum of electronic and zero-point Energies -656.024691 Eh
Sum of electronic and thermal Energies -656.010315 Eh
Sum of electronic and thermal Enthalpies -656.009371 Eh
Sum of electronic and thermal Free Energies -656.068211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0987 4.5217 -1.0796 4.6498

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7866 -5.3060 -100.2440 1.6659 -0.3428 -1.1349

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