GENERAL INFO

Title: /100 100_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474096
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H19BO7P
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: -1208.01977470 Eh

Spin

S^2

S**2 before annihilation = 0.7575

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1380 1.9206 -1.3657 4.7620

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1548 -103.5113 -107.7043 8.3439 -9.3961 -0.9417

JOB |

Energies

Energy Value Units
SCF Done: -1208.01977470 Eh
Zero-point correction 0.281986 Eh
Thermal correction to Energy 0.304782 Eh
Thermal correction to Enthalpy 0.305726 Eh
Thermal correction to Gibbs Free Energy 0.227373 Eh
Sum of electronic and zero-point Energies -1207.737789 Eh
Sum of electronic and thermal Energies -1207.714993 Eh
Sum of electronic and thermal Enthalpies -1207.714049 Eh
Sum of electronic and thermal Free Energies -1207.792402 Eh

Spin

S^2

S**2 before annihilation = 0.7575

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1380 1.9206 -1.3657 4.7620

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1548 -103.5112 -107.7043 8.3439 -9.3961 -0.9417

JOB |

Energies

Energy Value Units
SCF Done: -1209.15750962 Eh

Energy Value Units
HF -1209.1575096 Eh

Spin

S^2

S**2 before annihilation = 0.7579

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1481 1.9311 -1.5000 4.8152

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3152 -105.3751 -108.3956 8.5085 -9.5174 -0.8836

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