GENERAL INFO

Title: /88 88_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475862
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H21BN3O4
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: -882.786732399 Eh

Spin

S^2

S**2 before annihilation = 0.7570

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5258 -1.3648 3.0409 6.4532

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8704 -100.1105 -112.2616 0.3735 3.6909 5.9100

JOB |

Energies

Energy Value Units
SCF Done: -882.786732399 Eh
Zero-point correction 0.330489 Eh
Thermal correction to Energy 0.350021 Eh
Thermal correction to Enthalpy 0.350966 Eh
Thermal correction to Gibbs Free Energy 0.280982 Eh
Sum of electronic and zero-point Energies -882.456243 Eh
Sum of electronic and thermal Energies -882.436711 Eh
Sum of electronic and thermal Enthalpies -882.435767 Eh
Sum of electronic and thermal Free Energies -882.505751 Eh

Spin

S^2

S**2 before annihilation = 0.7570

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5258 -1.3648 3.0409 6.4532

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8704 -100.1105 -112.2616 0.3735 3.6909 5.9100

JOB |

Energies

Energy Value Units
SCF Done: -883.769814703 Eh

Energy Value Units
HF -883.7698147 Eh

Spin

S^2

S**2 before annihilation = 0.7572

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3042 -1.4140 2.9418 6.2280

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2429 -102.0635 -113.0103 0.5442 3.9691 6.0708

Report data Creative Commons License
This HTML file Creative Commons License