GENERAL INFO

Title: /29 29_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474509
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H17BN3O4
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: -994.565624667 Eh

Spin

S^2

S**2 before annihilation = 0.7611

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8847 -1.5626 4.0235 6.5185

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2973 -121.6391 -124.2434 0.0689 5.2848 8.0428

JOB |

Energies

Energy Value Units
SCF Done: -994.565624667 Eh
Zero-point correction 0.299348 Eh
Thermal correction to Energy 0.319475 Eh
Thermal correction to Enthalpy 0.320419 Eh
Thermal correction to Gibbs Free Energy 0.248095 Eh
Sum of electronic and zero-point Energies -994.266277 Eh
Sum of electronic and thermal Energies -994.246150 Eh
Sum of electronic and thermal Enthalpies -994.245206 Eh
Sum of electronic and thermal Free Energies -994.317530 Eh

Spin

S^2

S**2 before annihilation = 0.7611

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8847 -1.5626 4.0235 6.5185

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2974 -121.6391 -124.2434 0.0689 5.2848 8.0429

JOB |

Energies

Energy Value Units
SCF Done: -995.664884129 Eh

Energy Value Units
HF -995.6648841 Eh

Spin

S^2

S**2 before annihilation = 0.7608

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7523 -1.6315 4.0406 6.4477

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7240 -122.6249 -125.4100 0.5777 5.8131 8.4313

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