GENERAL INFO

Title: ts16dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C14H11O2
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: -690.018897601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7318 4.5458 -0.8949 4.9461

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2423 -24.0822 -92.0394 6.9255 -0.1676 -1.1806

JOB |

Energies

Energy Value Units
SCF Done: -690.018897601 Eh
Zero-point correction 0.209748 Eh
Thermal correction to Energy 0.223281 Eh
Thermal correction to Enthalpy 0.224225 Eh
Thermal correction to Gibbs Free Energy 0.167378 Eh
Sum of electronic and zero-point Energies -689.809149 Eh
Sum of electronic and thermal Energies -689.795617 Eh
Sum of electronic and thermal Enthalpies -689.794673 Eh
Sum of electronic and thermal Free Energies -689.851519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7318 4.5458 -0.8949 4.9461

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2423 -24.0822 -92.0394 6.9255 -0.1676 -1.1806

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