GENERAL INFO

Title: /35 35_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474668
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C20H21BNO5
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: -1229.16150370 Eh

Spin

S^2

S**2 before annihilation = 0.7582

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4388 -3.2105 1.4670 4.9280

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3085 -151.8460 -149.0450 -11.2695 -2.5349 0.5773

JOB |

Energies

Energy Value Units
SCF Done: -1229.16150370 Eh
Zero-point correction 0.376514 Eh
Thermal correction to Energy 0.401884 Eh
Thermal correction to Enthalpy 0.402828 Eh
Thermal correction to Gibbs Free Energy 0.316706 Eh
Sum of electronic and zero-point Energies -1228.784990 Eh
Sum of electronic and thermal Energies -1228.759620 Eh
Sum of electronic and thermal Enthalpies -1228.758676 Eh
Sum of electronic and thermal Free Energies -1228.844798 Eh

Spin

S^2

S**2 before annihilation = 0.7582

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4389 -3.2105 1.4671 4.9280

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3086 -151.8460 -149.0450 -11.2695 -2.5349 0.5773

JOB |

Energies

Energy Value Units
SCF Done: -1230.50827118 Eh

Energy Value Units
HF -1230.5082712 Eh

Spin

S^2

S**2 before annihilation = 0.7582

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3801 -3.2152 1.3996 4.8705

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4971 -153.1469 -149.9208 -12.0503 -2.1634 0.5587

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