GENERAL INFO

Title: /9 9_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475951
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H10BF6N4O2
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: -1417.05713650 Eh

Spin

S^2

S**2 before annihilation = 0.8001

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.1038 -4.1396 -0.7322 14.7170

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1251 -122.7180 -132.1193 8.4922 5.7708 8.3251

JOB |

Energies

Energy Value Units
SCF Done: -1417.05713650 Eh
Zero-point correction 0.228667 Eh
Thermal correction to Energy 0.250754 Eh
Thermal correction to Enthalpy 0.251698 Eh
Thermal correction to Gibbs Free Energy 0.173820 Eh
Sum of electronic and zero-point Energies -1416.828470 Eh
Sum of electronic and thermal Energies -1416.806383 Eh
Sum of electronic and thermal Enthalpies -1416.805438 Eh
Sum of electronic and thermal Free Energies -1416.883317 Eh

Spin

S^2

S**2 before annihilation = 0.8001

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.1038 -4.1396 -0.7322 14.7170

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1251 -122.7180 -132.1193 8.4923 5.7708 8.3251

JOB |

Energies

Energy Value Units
SCF Done: -1418.68073395 Eh

Energy Value Units
HF -1418.680734 Eh

Spin

S^2

S**2 before annihilation = 0.7995

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.0355 -4.1397 -0.6039 14.6457

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4139 -123.9330 -132.9317 8.8941 5.7907 8.5660

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