GENERAL INFO

Title: /M062X Q_ST_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479043
Program: Gaussian 16 AS64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C17H15N
Calculation type: Geometry optimization TS
Method(s): UM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -711.220947921 Eh

Spin

S^2

S**2 before annihilation = 0.7790

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9456 2.0525 -0.0109 12.1207

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.0213 -74.5309 -100.1113 -3.1987 2.7276 1.2441

JOB |

Energies

Energy Value Units
SCF Done: -711.220947921 Eh
Zero-point correction 0.272667 Eh
Thermal correction to Energy 0.287287 Eh
Thermal correction to Enthalpy 0.288231 Eh
Thermal correction to Gibbs Free Energy 0.226751 Eh
Sum of electronic and zero-point Energies -710.948281 Eh
Sum of electronic and thermal Energies -710.933661 Eh
Sum of electronic and thermal Enthalpies -710.932717 Eh
Sum of electronic and thermal Free Energies -710.994197 Eh

Spin

S^2

S**2 before annihilation = 0.7790

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9456 2.0525 -0.0109 12.1207

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.0213 -74.5309 -100.1113 -3.1987 2.7276 1.2441

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