GENERAL INFO

Title: /100 100_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474105
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C6H17BO4P
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: -905.188519608 Eh

Spin

S^2

S**2 before annihilation = 0.7835

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6332 0.9341 -0.5263 1.9537

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6912 -75.4813 -78.9140 1.9983 4.0039 -0.5536

JOB |

Energies

Energy Value Units
SCF Done: -905.188519608 Eh
Zero-point correction 0.237091 Eh
Thermal correction to Energy 0.254791 Eh
Thermal correction to Enthalpy 0.255735 Eh
Thermal correction to Gibbs Free Energy 0.188317 Eh
Sum of electronic and zero-point Energies -904.951429 Eh
Sum of electronic and thermal Energies -904.933729 Eh
Sum of electronic and thermal Enthalpies -904.932785 Eh
Sum of electronic and thermal Free Energies -905.000202 Eh

Spin

S^2

S**2 before annihilation = 0.7835

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6332 0.9341 -0.5263 1.9537

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6912 -75.4813 -78.9140 1.9983 4.0039 -0.5536

JOB |

Energies

Energy Value Units
SCF Done: -905.981122885 Eh

Energy Value Units
HF -905.9811229 Eh

Spin

S^2

S**2 before annihilation = 0.7824

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5431 0.9016 -0.3722 1.8256

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7920 -76.5542 -79.6665 2.1483 3.8247 -0.7782

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