GENERAL INFO

Title: ts6dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C15H13O
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: -654.107198289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1339 3.0172 -0.8101 3.3235

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9919 -3.9616 -92.8398 6.7099 -0.4605 -2.2122

JOB |

Energies

Energy Value Units
SCF Done: -654.107198289 Eh
Zero-point correction 0.234007 Eh
Thermal correction to Energy 0.247699 Eh
Thermal correction to Enthalpy 0.248644 Eh
Thermal correction to Gibbs Free Energy 0.191749 Eh
Sum of electronic and zero-point Energies -653.873191 Eh
Sum of electronic and thermal Energies -653.859499 Eh
Sum of electronic and thermal Enthalpies -653.858555 Eh
Sum of electronic and thermal Free Energies -653.915449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1339 3.0172 -0.8101 3.3235

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9919 -3.9616 -92.8398 6.7099 -0.4605 -2.2122

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