GENERAL INFO

Title: /139 139_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477020
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C3H8BF3OP
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: -859.406651872 Eh

Spin

S^2

S**2 before annihilation = 0.7796

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2379 1.0678 0.8112 2.6089

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1787 -59.4695 -60.4865 2.2779 3.8802 1.0227

JOB |

Energies

Energy Value Units
SCF Done: -859.406651872 Eh
Zero-point correction 0.116186 Eh
Thermal correction to Energy 0.127818 Eh
Thermal correction to Enthalpy 0.128762 Eh
Thermal correction to Gibbs Free Energy 0.076694 Eh
Sum of electronic and zero-point Energies -859.290466 Eh
Sum of electronic and thermal Energies -859.278834 Eh
Sum of electronic and thermal Enthalpies -859.277890 Eh
Sum of electronic and thermal Free Energies -859.329958 Eh

Spin

S^2

S**2 before annihilation = 0.7796

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2379 1.0678 0.8112 2.6089

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1788 -59.4695 -60.4865 2.2779 3.8802 1.0227

JOB |

Energies

Energy Value Units
SCF Done: -860.175892589 Eh

Energy Value Units
HF -860.1758926 Eh

Spin

S^2

S**2 before annihilation = 0.7795

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2898 0.9594 0.7089 2.5819

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0985 -59.4548 -60.6641 2.2279 3.7849 0.8729

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