GENERAL INFO

Title: /53 53_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475096
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H20BN2O5
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: -1092.93838632 Eh

Spin

S^2

S**2 before annihilation = 0.7571

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3337 4.2907 0.9420 4.4055

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1114 -108.8137 -138.3233 2.6709 2.3322 -11.7952

JOB |

Energies

Energy Value Units
SCF Done: -1092.93838632 Eh
Zero-point correction 0.343921 Eh
Thermal correction to Energy 0.367054 Eh
Thermal correction to Enthalpy 0.367998 Eh
Thermal correction to Gibbs Free Energy 0.287190 Eh
Sum of electronic and zero-point Energies -1092.594466 Eh
Sum of electronic and thermal Energies -1092.571332 Eh
Sum of electronic and thermal Enthalpies -1092.570388 Eh
Sum of electronic and thermal Free Energies -1092.651196 Eh

Spin

S^2

S**2 before annihilation = 0.7571

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3337 4.2907 0.9420 4.4055

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1114 -108.8138 -138.3233 2.6710 2.3322 -11.7952

JOB |

Energies

Energy Value Units
SCF Done: -1094.14815662 Eh

Energy Value Units
HF -1094.1481566 Eh

Spin

S^2

S**2 before annihilation = 0.7572

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3386 4.1427 0.9483 4.2633

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9033 -110.2293 -139.4268 2.7703 2.0650 -12.0491

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