GENERAL INFO

Title: TS-T1-1a_perpend_crest_conf_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/281005
Program: Gaussian 16 ES64L-G16RevC.01
Author: Alegre Requena, Juan Vicente
Formula: C18H13NO2
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: -898.633323221 Eh

Spin

S^2

S**2 before annihilation = 2.0866

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8889 -4.1037 -0.8735 4.6012

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3093 -132.4526 -115.3908 6.6106 -4.1913 -8.2773

JOB |

Energies

Energy Value Units
SCF Done: -898.633323221 Eh
Zero-point correction 0.263132 Eh
Thermal correction to Energy 0.279354 Eh
Thermal correction to Enthalpy 0.280298 Eh
Thermal correction to Gibbs Free Energy 0.215776 Eh
Sum of electronic and zero-point Energies -898.370191 Eh
Sum of electronic and thermal Energies -898.353969 Eh
Sum of electronic and thermal Enthalpies -898.353025 Eh
Sum of electronic and thermal Free Energies -898.417547 Eh

Spin

S^2

S**2 before annihilation = 2.0866

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8889 -4.1037 -0.8735 4.6012

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3093 -132.4526 -115.3908 6.6106 -4.1913 -8.2773

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