GENERAL INFO

Title: /32 32_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474599
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H15BF3N2O
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: -1012.41312201 Eh

Spin

S^2

S**2 before annihilation = 0.7825

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8369 -1.8070 -0.5497 9.0365

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8220 -116.9785 -109.9963 10.2220 1.0406 3.1182

JOB |

Energies

Energy Value Units
SCF Done: -1012.41312201 Eh
Zero-point correction 0.270384 Eh
Thermal correction to Energy 0.289061 Eh
Thermal correction to Enthalpy 0.290005 Eh
Thermal correction to Gibbs Free Energy 0.219761 Eh
Sum of electronic and zero-point Energies -1012.142738 Eh
Sum of electronic and thermal Energies -1012.124061 Eh
Sum of electronic and thermal Enthalpies -1012.123117 Eh
Sum of electronic and thermal Free Energies -1012.193361 Eh

Spin

S^2

S**2 before annihilation = 0.7825

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8369 -1.8070 -0.5497 9.0365

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8220 -116.9785 -109.9963 10.2220 1.0406 3.1182

JOB |

Energies

Energy Value Units
SCF Done: -1013.54853873 Eh

Energy Value Units
HF -1013.5485387 Eh

Spin

S^2

S**2 before annihilation = 0.7821

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7330 -1.8472 -0.4983 8.9401

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8479 -118.0821 -110.3208 10.4112 1.1828 3.0475

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