GENERAL INFO

Title: /83 83_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475797
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H16BN2O4
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: -787.044162269 Eh

Spin

S^2

S**2 before annihilation = 0.7560

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5680 2.2281 2.6960 3.5433

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5689 -86.2763 -93.4570 -2.1017 -8.7930 -3.2259

JOB |

Energies

Energy Value Units
SCF Done: -787.044162269 Eh
Zero-point correction 0.260579 Eh
Thermal correction to Energy 0.278756 Eh
Thermal correction to Enthalpy 0.279701 Eh
Thermal correction to Gibbs Free Energy 0.212820 Eh
Sum of electronic and zero-point Energies -786.783583 Eh
Sum of electronic and thermal Energies -786.765406 Eh
Sum of electronic and thermal Enthalpies -786.764462 Eh
Sum of electronic and thermal Free Energies -786.831342 Eh

Spin

S^2

S**2 before annihilation = 0.7560

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5680 2.2281 2.6960 3.5433

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5689 -86.2763 -93.4570 -2.1017 -8.7930 -3.2259

JOB |

Energies

Energy Value Units
SCF Done: -787.924788887 Eh

Energy Value Units
HF -787.9247889 Eh

Spin

S^2

S**2 before annihilation = 0.7566

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7043 2.1810 2.6523 3.5053

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1178 -86.9065 -94.7774 -1.8196 -8.8684 -3.3306

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