GENERAL INFO

Title: /59 59_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475226
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: -826.252268779 Eh

Spin

S^2

S**2 before annihilation = 0.7574

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8733 0.5748 -0.7569 4.9651

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6405 -95.2573 -108.6756 -2.9520 2.0894 5.5031

JOB |

Energies

Energy Value Units
SCF Done: -826.252268779 Eh
Zero-point correction 0.283102 Eh
Thermal correction to Energy 0.302112 Eh
Thermal correction to Enthalpy 0.303056 Eh
Thermal correction to Gibbs Free Energy 0.234681 Eh
Sum of electronic and zero-point Energies -825.969167 Eh
Sum of electronic and thermal Energies -825.950157 Eh
Sum of electronic and thermal Enthalpies -825.949213 Eh
Sum of electronic and thermal Free Energies -826.017588 Eh

Spin

S^2

S**2 before annihilation = 0.7574

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8733 0.5748 -0.7569 4.9651

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6405 -95.2573 -108.6756 -2.9520 2.0894 5.5031

JOB |

Energies

Energy Value Units
SCF Done: -827.170816397 Eh

Energy Value Units
HF -827.1708164 Eh

Spin

S^2

S**2 before annihilation = 0.7577

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8120 0.6419 -0.5432 4.8849

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3128 -95.8936 -109.4012 -2.4087 2.3346 5.7124

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