GENERAL INFO

Title: ts10dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C15H13
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: -578.917417732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1194 1.3615 -1.2691 1.8650

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8501 -14.2738 -88.7236 0.1346 1.3450 -0.0385

JOB |

Energies

Energy Value Units
SCF Done: -578.917417732 Eh
Zero-point correction 0.228337 Eh
Thermal correction to Energy 0.241301 Eh
Thermal correction to Enthalpy 0.242245 Eh
Thermal correction to Gibbs Free Energy 0.187080 Eh
Sum of electronic and zero-point Energies -578.689081 Eh
Sum of electronic and thermal Energies -578.676117 Eh
Sum of electronic and thermal Enthalpies -578.675173 Eh
Sum of electronic and thermal Free Energies -578.730337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1194 1.3615 -1.2691 1.8650

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8501 -14.2738 -88.7236 0.1346 1.3450 -0.0385

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