GENERAL INFO

Title: /103 103_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476237
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C31H38BF6N2O2
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: -2085.90742016 Eh

Spin

S^2

S**2 before annihilation = 0.7846

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0206 13.7569 -1.2911 13.9644

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.0804 -231.0828 -239.7373 -0.7209 3.4791 9.1054

JOB |

Energies

Energy Value Units
SCF Done: -2085.90742016 Eh
Zero-point correction 0.653554 Eh
Thermal correction to Energy 0.695145 Eh
Thermal correction to Enthalpy 0.696089 Eh
Thermal correction to Gibbs Free Energy 0.577993 Eh
Sum of electronic and zero-point Energies -2085.253866 Eh
Sum of electronic and thermal Energies -2085.212275 Eh
Sum of electronic and thermal Enthalpies -2085.211331 Eh
Sum of electronic and thermal Free Energies -2085.329427 Eh

Spin

S^2

S**2 before annihilation = 0.7846

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0206 13.7569 -1.2911 13.9643

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.0804 -231.0827 -239.7373 -0.7209 3.4791 9.1054

JOB |

Energies

Energy Value Units
SCF Done: -2088.22614247 Eh

Energy Value Units
HF -2088.2261425 Eh

Spin

S^2

S**2 before annihilation = 0.7838

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8644 13.9021 -1.2984 14.0865

Quadrupole moment

XX YY ZZ XY XZ YZ
-283.2252 -233.7667 -241.4941 -0.9470 3.5494 9.7117

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