GENERAL INFO

Title: /112 112_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476429
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H17BN3O4
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: -918.420357074 Eh

Spin

S^2

S**2 before annihilation = 0.7586

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0921 0.3244 -2.7033 7.5967

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3814 -122.9839 -107.9568 -11.2936 -1.0113 3.1323

JOB |

Energies

Energy Value Units
SCF Done: -918.420357074 Eh
Zero-point correction 0.283948 Eh
Thermal correction to Energy 0.304586 Eh
Thermal correction to Enthalpy 0.305530 Eh
Thermal correction to Gibbs Free Energy 0.233569 Eh
Sum of electronic and zero-point Energies -918.136409 Eh
Sum of electronic and thermal Energies -918.115771 Eh
Sum of electronic and thermal Enthalpies -918.114827 Eh
Sum of electronic and thermal Free Energies -918.186788 Eh

Spin

S^2

S**2 before annihilation = 0.7586

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0921 0.3244 -2.7033 7.5967

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3813 -122.9839 -107.9568 -11.2936 -1.0113 3.1323

JOB |

Energies

Energy Value Units
SCF Done: -919.442931381 Eh

Energy Value Units
HF -919.4429314 Eh

Spin

S^2

S**2 before annihilation = 0.7588

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0623 0.3750 -2.5930 7.5326

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8631 -124.5918 -108.5765 -12.2092 -1.2250 3.2157

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