GENERAL INFO

Title: /87 87_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475855
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H17BNO3
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: -619.654227908 Eh

Spin

S^2

S**2 before annihilation = 0.7728

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8849 -1.3921 3.0962 5.1591

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6746 -76.1156 -82.2707 0.2061 -8.4124 0.3946

JOB |

Energies

Energy Value Units
SCF Done: -619.654227908 Eh
Zero-point correction 0.260084 Eh
Thermal correction to Energy 0.273456 Eh
Thermal correction to Enthalpy 0.274400 Eh
Thermal correction to Gibbs Free Energy 0.219875 Eh
Sum of electronic and zero-point Energies -619.394144 Eh
Sum of electronic and thermal Energies -619.380772 Eh
Sum of electronic and thermal Enthalpies -619.379828 Eh
Sum of electronic and thermal Free Energies -619.434353 Eh

Spin

S^2

S**2 before annihilation = 0.7728

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8849 -1.3921 3.0962 5.1591

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6746 -76.1156 -82.2707 0.2061 -8.4124 0.3946

JOB |

Energies

Energy Value Units
SCF Done: -620.344739075 Eh

Energy Value Units
HF -620.3447391 Eh

Spin

S^2

S**2 before annihilation = 0.7715

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7158 -1.4080 2.9968 4.9770

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6464 -77.0124 -82.6260 -0.1476 -8.2261 0.2287

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