GENERAL INFO

Title: /81 81_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475750
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H18BN2O4
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: -826.276407001 Eh

Spin

S^2

S**2 before annihilation = 0.7559

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2589 0.7053 0.8061 6.3499

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1216 -93.1772 -106.6013 -2.1277 -9.3596 -1.9867

JOB |

Energies

Energy Value Units
SCF Done: -826.276407001 Eh
Zero-point correction 0.284141 Eh
Thermal correction to Energy 0.303443 Eh
Thermal correction to Enthalpy 0.304387 Eh
Thermal correction to Gibbs Free Energy 0.233907 Eh
Sum of electronic and zero-point Energies -825.992266 Eh
Sum of electronic and thermal Energies -825.972964 Eh
Sum of electronic and thermal Enthalpies -825.972020 Eh
Sum of electronic and thermal Free Energies -826.042500 Eh

Spin

S^2

S**2 before annihilation = 0.7559

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2589 0.7053 0.8061 6.3499

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1216 -93.1772 -106.6013 -2.1277 -9.3596 -1.9867

JOB |

Energies

Energy Value Units
SCF Done: -827.198621812 Eh

Energy Value Units
HF -827.1986218 Eh

Spin

S^2

S**2 before annihilation = 0.7562

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1620 0.6400 0.6739 6.2317

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3895 -94.5802 -107.8452 -1.8932 -9.7018 -1.8770

Report data Creative Commons License
This HTML file Creative Commons License