GENERAL INFO

Title: TS-T1-4_planar_crest_conf_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/281002
Program: Gaussian 16 ES64L-G16RevC.01
Author: Alegre Requena, Juan Vicente
Formula: C17H13NO2
Calculation type: Geometry optimization TS
Method(s): UwB97XD
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -860.548692226 Eh

Spin

S^2

S**2 before annihilation = 2.0679

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4501 -5.8301 0.0115 5.8474

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3795 -120.6948 -121.4783 -7.7697 -0.0744 -0.0632

JOB |

Energies

Energy Value Units
SCF Done: -860.548692226 Eh
Zero-point correction 0.257155 Eh
Thermal correction to Energy 0.272937 Eh
Thermal correction to Enthalpy 0.273881 Eh
Thermal correction to Gibbs Free Energy 0.211224 Eh
Sum of electronic and zero-point Energies -860.291538 Eh
Sum of electronic and thermal Energies -860.275755 Eh
Sum of electronic and thermal Enthalpies -860.274811 Eh
Sum of electronic and thermal Free Energies -860.337468 Eh

Spin

S^2

S**2 before annihilation = 2.0679

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4501 -5.8301 0.0115 5.8474

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3795 -120.6948 -121.4783 -7.7697 -0.0744 -0.0632

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