GENERAL INFO

Title: /17 17_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474258
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C19H17BN3O2
Calculation type: Geometry optimization TS
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1072.65161900 Eh

Spin

S^2

S**2 before annihilation = 0.7926

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4937 0.6474 0.3889 4.5567

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0136 -125.0995 -145.4499 -7.3022 4.6751 2.5792

JOB |

Energies

Energy Value Units
SCF Done: -1072.65161900 Eh
Zero-point correction 0.330418 Eh
Thermal correction to Energy 0.351168 Eh
Thermal correction to Enthalpy 0.352112 Eh
Thermal correction to Gibbs Free Energy 0.278640 Eh
Sum of electronic and zero-point Energies -1072.321201 Eh
Sum of electronic and thermal Energies -1072.300451 Eh
Sum of electronic and thermal Enthalpies -1072.299507 Eh
Sum of electronic and thermal Free Energies -1072.372979 Eh

Spin

S^2

S**2 before annihilation = 0.7926

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4937 0.6474 0.3889 4.5567

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0137 -125.0995 -145.4499 -7.3022 4.6751 2.5792

JOB |

Energies

Energy Value Units
SCF Done: -1073.80277598 Eh

Energy Value Units
HF -1073.802776 Eh

Spin

S^2

S**2 before annihilation = 0.7912

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5667 0.5012 0.2976 4.6038

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2794 -124.9411 -146.6364 -7.0739 5.2242 2.2873

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