GENERAL INFO

Title: /118 118_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476561
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H16BF9O7P
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: -2218.12325886 Eh

Spin

S^2

S**2 before annihilation = 0.7573

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3357 -3.2030 0.2364 3.2292

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.3024 -171.5807 -168.4296 10.0415 7.0940 -2.5622

JOB |

Energies

Energy Value Units
SCF Done: -2218.12325886 Eh
Zero-point correction 0.300635 Eh
Thermal correction to Energy 0.332405 Eh
Thermal correction to Enthalpy 0.333349 Eh
Thermal correction to Gibbs Free Energy 0.231292 Eh
Sum of electronic and zero-point Energies -2217.822624 Eh
Sum of electronic and thermal Energies -2217.790854 Eh
Sum of electronic and thermal Enthalpies -2217.789910 Eh
Sum of electronic and thermal Free Energies -2217.891967 Eh

Spin

S^2

S**2 before annihilation = 0.7573

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3357 -3.2030 0.2364 3.2292

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.3024 -171.5807 -168.4297 10.0416 7.0940 -2.5622

JOB |

Energies

Energy Value Units
SCF Done: -2220.46740995 Eh

Energy Value Units
HF -2220.46741 Eh

Spin

S^2

S**2 before annihilation = 0.7577

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2998 -3.2016 0.3925 3.2395

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.8024 -172.6933 -169.2909 10.7390 7.3501 -2.7135

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