GENERAL INFO

Title: ts3dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C15H10F3
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: -876.565936413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6432 8.3667 -1.4160 9.2347

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6104 -33.5833 -102.4458 13.4588 2.5246 -0.8428

JOB |

Energies

Energy Value Units
SCF Done: -876.565936413 Eh
Zero-point correction 0.205237 Eh
Thermal correction to Energy 0.220060 Eh
Thermal correction to Enthalpy 0.221004 Eh
Thermal correction to Gibbs Free Energy 0.160268 Eh
Sum of electronic and zero-point Energies -876.360700 Eh
Sum of electronic and thermal Energies -876.345876 Eh
Sum of electronic and thermal Enthalpies -876.344932 Eh
Sum of electronic and thermal Free Energies -876.405668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6432 8.3667 -1.4160 9.2347

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6104 -33.5833 -102.4458 13.4588 2.5246 -0.8428

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