GENERAL INFO

Title: ts17dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C16H15O2
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: -768.597667201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7372 5.5968 -1.0065 5.7342

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5981 -17.8708 -103.3567 5.9948 1.9046 -1.7597

JOB |

Energies

Energy Value Units
SCF Done: -768.597667201 Eh
Zero-point correction 0.266693 Eh
Thermal correction to Energy 0.283044 Eh
Thermal correction to Enthalpy 0.283988 Eh
Thermal correction to Gibbs Free Energy 0.220704 Eh
Sum of electronic and zero-point Energies -768.330974 Eh
Sum of electronic and thermal Energies -768.314623 Eh
Sum of electronic and thermal Enthalpies -768.313679 Eh
Sum of electronic and thermal Free Energies -768.376963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7372 5.5968 -1.0065 5.7342

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5981 -17.8708 -103.3567 5.9948 1.9046 -1.7597

Report data Creative Commons License
This HTML file Creative Commons License