GENERAL INFO

Title: /130 130_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476824
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H19BO4P
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: -982.592448832 Eh

Spin

S^2

S**2 before annihilation = 0.7568

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9164 -1.8019 -3.5485 6.3253

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7245 -83.6037 -102.1841 -5.1923 -2.2736 -6.9184

JOB |

Energies

Energy Value Units
SCF Done: -982.592448832 Eh
Zero-point correction 0.264924 Eh
Thermal correction to Energy 0.284311 Eh
Thermal correction to Enthalpy 0.285255 Eh
Thermal correction to Gibbs Free Energy 0.216258 Eh
Sum of electronic and zero-point Energies -982.327524 Eh
Sum of electronic and thermal Energies -982.308138 Eh
Sum of electronic and thermal Enthalpies -982.307194 Eh
Sum of electronic and thermal Free Energies -982.376191 Eh

Spin

S^2

S**2 before annihilation = 0.7568

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9164 -1.8019 -3.5485 6.3253

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7245 -83.6038 -102.1841 -5.1923 -2.2736 -6.9184

JOB |

Energies

Energy Value Units
SCF Done: -983.440923366 Eh

Energy Value Units
HF -983.4409234 Eh

Spin

S^2

S**2 before annihilation = 0.7571

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9696 -1.8905 -3.4450 6.3355

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4432 -85.1119 -102.5410 -5.6450 -2.0736 -7.2523

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