GENERAL INFO

Title: ts18dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C16H16N
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: -673.560561024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2091 1.8911 -0.9571 2.1298

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2649 9.5121 -99.1477 -1.0926 0.1608 -1.0544

JOB |

Energies

Energy Value Units
SCF Done: -673.560561024 Eh
Zero-point correction 0.274881 Eh
Thermal correction to Energy 0.290408 Eh
Thermal correction to Enthalpy 0.291353 Eh
Thermal correction to Gibbs Free Energy 0.229810 Eh
Sum of electronic and zero-point Energies -673.285680 Eh
Sum of electronic and thermal Energies -673.270153 Eh
Sum of electronic and thermal Enthalpies -673.269209 Eh
Sum of electronic and thermal Free Energies -673.330751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2091 1.8911 -0.9571 2.1298

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2649 9.5121 -99.1477 -1.0926 0.1608 -1.0544

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