GENERAL INFO

Title: /51 51_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475061
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H22BN2O2
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: -868.652477511 Eh

Spin

S^2

S**2 before annihilation = 0.7875

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8484 0.0822 -0.9237 2.9955

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3132 -125.5343 -113.5698 -11.0928 -6.4297 -3.3885

JOB |

Energies

Energy Value Units
SCF Done: -868.652477511 Eh
Zero-point correction 0.354086 Eh
Thermal correction to Energy 0.374788 Eh
Thermal correction to Enthalpy 0.375732 Eh
Thermal correction to Gibbs Free Energy 0.304124 Eh
Sum of electronic and zero-point Energies -868.298392 Eh
Sum of electronic and thermal Energies -868.277690 Eh
Sum of electronic and thermal Enthalpies -868.276745 Eh
Sum of electronic and thermal Free Energies -868.348353 Eh

Spin

S^2

S**2 before annihilation = 0.7875

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8484 0.0822 -0.9237 2.9955

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3132 -125.5343 -113.5698 -11.0928 -6.4297 -3.3885

JOB |

Energies

Energy Value Units
SCF Done: -869.594994122 Eh

Energy Value Units
HF -869.5949941 Eh

Spin

S^2

S**2 before annihilation = 0.7869

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8915 -0.0700 -0.9899 3.0571

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2988 -126.8748 -114.2611 -10.7030 -6.1990 -3.4997

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