GENERAL INFO

Title: ts13dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C15H11O
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: -652.887473946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7092 6.3268 -1.3736 6.6960

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0167 -44.5817 -92.1575 10.5002 1.0198 0.2153

JOB |

Energies

Energy Value Units
SCF Done: -652.887473946 Eh
Zero-point correction 0.209646 Eh
Thermal correction to Energy 0.222974 Eh
Thermal correction to Enthalpy 0.223918 Eh
Thermal correction to Gibbs Free Energy 0.167334 Eh
Sum of electronic and zero-point Energies -652.677828 Eh
Sum of electronic and thermal Energies -652.664500 Eh
Sum of electronic and thermal Enthalpies -652.663556 Eh
Sum of electronic and thermal Free Energies -652.720140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7092 6.3268 -1.3736 6.6960

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0167 -44.5817 -92.1575 10.5002 1.0198 0.2153

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