GENERAL INFO

Title: /23 23_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474394
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C22H21BNO4
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: -1230.20036255 Eh

Spin

S^2

S**2 before annihilation = 0.7597

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7766 -1.4801 -2.0372 6.3016

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0711 -151.2823 -174.9070 -9.3195 9.4797 -2.8470

JOB |

Energies

Energy Value Units
SCF Done: -1230.20036255 Eh
Zero-point correction 0.389264 Eh
Thermal correction to Energy 0.413878 Eh
Thermal correction to Enthalpy 0.414822 Eh
Thermal correction to Gibbs Free Energy 0.332929 Eh
Sum of electronic and zero-point Energies -1229.811098 Eh
Sum of electronic and thermal Energies -1229.786484 Eh
Sum of electronic and thermal Enthalpies -1229.785540 Eh
Sum of electronic and thermal Free Energies -1229.867433 Eh

Spin

S^2

S**2 before annihilation = 0.7597

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7766 -1.4801 -2.0372 6.3016

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0710 -151.2823 -174.9070 -9.3195 9.4797 -2.8470

JOB |

Energies

Energy Value Units
SCF Done: -1231.53335546 Eh

Energy Value Units
HF -1231.5333555 Eh

Spin

S^2

S**2 before annihilation = 0.7597

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7815 -1.5126 -2.1470 6.3500

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6739 -152.6866 -176.2886 -9.5209 9.9869 -2.7073

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