GENERAL INFO

Title: /100 100_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474099
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H17BO5P
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: -1018.43737362 Eh

Spin

S^2

S**2 before annihilation = 0.7762

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8173 -1.3295 1.4282 3.4270

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6403 -85.5554 -97.1001 -6.5975 -5.8836 -3.0607

JOB |

Energies

Energy Value Units
SCF Done: -1018.43737362 Eh
Zero-point correction 0.248480 Eh
Thermal correction to Energy 0.267572 Eh
Thermal correction to Enthalpy 0.268516 Eh
Thermal correction to Gibbs Free Energy 0.198834 Eh
Sum of electronic and zero-point Energies -1018.188894 Eh
Sum of electronic and thermal Energies -1018.169802 Eh
Sum of electronic and thermal Enthalpies -1018.168858 Eh
Sum of electronic and thermal Free Energies -1018.238540 Eh

Spin

S^2

S**2 before annihilation = 0.7762

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8173 -1.3295 1.4282 3.4270

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6403 -85.5554 -97.1001 -6.5975 -5.8836 -3.0607

JOB |

Energies

Energy Value Units
SCF Done: -1019.35808620 Eh

Energy Value Units
HF -1019.3580862 Eh

Spin

S^2

S**2 before annihilation = 0.7756

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8926 -1.2026 1.1761 3.3462

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2544 -86.4407 -97.4147 -6.8327 -6.3189 -3.1981

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