GENERAL INFO

Title: /32 32_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474611
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H17BF3N2O4
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: -1315.24060719 Eh

Spin

S^2

S**2 before annihilation = 0.7585

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8025 6.4524 -1.5639 8.1941

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6673 -122.6504 -142.1360 7.8626 -2.8890 -3.5606

JOB |

Energies

Energy Value Units
SCF Done: -1315.24060719 Eh
Zero-point correction 0.316192 Eh
Thermal correction to Energy 0.340207 Eh
Thermal correction to Enthalpy 0.341151 Eh
Thermal correction to Gibbs Free Energy 0.258222 Eh
Sum of electronic and zero-point Energies -1314.924415 Eh
Sum of electronic and thermal Energies -1314.900400 Eh
Sum of electronic and thermal Enthalpies -1314.899456 Eh
Sum of electronic and thermal Free Energies -1314.982385 Eh

Spin

S^2

S**2 before annihilation = 0.7585

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8026 6.4524 -1.5639 8.1941

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6673 -122.6504 -142.1360 7.8626 -2.8890 -3.5606

JOB |

Energies

Energy Value Units
SCF Done: -1316.72223817 Eh

Energy Value Units
HF -1316.7222382 Eh

Spin

S^2

S**2 before annihilation = 0.7587

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7196 6.4090 -1.6218 8.1228

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1230 -124.0987 -142.7691 7.8347 -3.1031 -3.5598

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