GENERAL INFO

Title: /65 65_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475387
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H28BN2O
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: -759.071437186 Eh

Spin

S^2

S**2 before annihilation = 0.7839

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6843 -2.6162 -0.1052 5.3664

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2235 -116.4020 -106.4779 3.8570 -3.3285 2.2365

JOB |

Energies

Energy Value Units
SCF Done: -759.071437186 Eh
Zero-point correction 0.408215 Eh
Thermal correction to Energy 0.430103 Eh
Thermal correction to Enthalpy 0.431047 Eh
Thermal correction to Gibbs Free Energy 0.357913 Eh
Sum of electronic and zero-point Energies -758.663222 Eh
Sum of electronic and thermal Energies -758.641335 Eh
Sum of electronic and thermal Enthalpies -758.640390 Eh
Sum of electronic and thermal Free Energies -758.713524 Eh

Spin

S^2

S**2 before annihilation = 0.7839

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6843 -2.6162 -0.1052 5.3664

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2234 -116.4020 -106.4779 3.8570 -3.3285 2.2365

JOB |

Energies

Energy Value Units
SCF Done: -759.893768135 Eh

Energy Value Units
HF -759.8937681 Eh

Spin

S^2

S**2 before annihilation = 0.7834

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4311 -2.6497 -0.1084 5.1640

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0582 -118.0825 -107.3470 4.1351 -3.0502 2.1393

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