GENERAL INFO

Title: /138 138_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477004
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C20H34BN2O6
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: -1366.84146293 Eh

Spin

S^2

S**2 before annihilation = 0.7581

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1021 -1.2328 -0.3994 3.3619

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2347 -176.0663 -180.2432 -0.6903 -3.7515 4.2602

JOB |

Energies

Energy Value Units
SCF Done: -1366.84146293 Eh
Zero-point correction 0.535185 Eh
Thermal correction to Energy 0.565933 Eh
Thermal correction to Enthalpy 0.566877 Eh
Thermal correction to Gibbs Free Energy 0.474132 Eh
Sum of electronic and zero-point Energies -1366.306278 Eh
Sum of electronic and thermal Energies -1366.275530 Eh
Sum of electronic and thermal Enthalpies -1366.274586 Eh
Sum of electronic and thermal Free Energies -1366.367331 Eh

Spin

S^2

S**2 before annihilation = 0.7581

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1021 -1.2328 -0.3994 3.3619

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2346 -176.0663 -180.2432 -0.6902 -3.7515 4.2602

JOB |

Energies

Energy Value Units
SCF Done: -1368.34473217 Eh

Energy Value Units
HF -1368.3447322 Eh

Spin

S^2

S**2 before annihilation = 0.7584

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2671 -1.2656 -0.4175 3.5285

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4607 -176.1045 -181.3755 -1.0934 -3.5998 3.7550

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