GENERAL INFO

Title: /76 76_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476188
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C20H38BN2O4
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: -1218.98897170 Eh

Spin

S^2

S**2 before annihilation = 0.7570

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7962 -2.2740 0.1218 9.0862

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2768 -162.5788 -169.3228 5.7391 -3.5006 1.6231

JOB |

Energies

Energy Value Units
SCF Done: -1218.98897170 Eh
Zero-point correction 0.569282 Eh
Thermal correction to Energy 0.600999 Eh
Thermal correction to Enthalpy 0.601943 Eh
Thermal correction to Gibbs Free Energy 0.507488 Eh
Sum of electronic and zero-point Energies -1218.419690 Eh
Sum of electronic and thermal Energies -1218.387973 Eh
Sum of electronic and thermal Enthalpies -1218.387029 Eh
Sum of electronic and thermal Free Energies -1218.481483 Eh

Spin

S^2

S**2 before annihilation = 0.7570

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7962 -2.2740 0.1218 9.0862

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2768 -162.5788 -169.3228 5.7391 -3.5006 1.6231

JOB |

Energies

Energy Value Units
SCF Done: -1220.32249100 Eh

Energy Value Units
HF -1220.322491 Eh

Spin

S^2

S**2 before annihilation = 0.7572

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9001 -2.3088 0.0744 9.1950

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6657 -163.5794 -171.4817 5.7487 -3.1262 1.6670

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