GENERAL INFO

Title: /82 82_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475791
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H17BN3O2
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: -653.930783394 Eh

Spin

S^2

S**2 before annihilation = 0.7656

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0935 0.5726 0.2429 5.1314

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3116 -86.3898 -78.9416 8.5567 -0.9884 0.9820

JOB |

Energies

Energy Value Units
SCF Done: -653.930783394 Eh
Zero-point correction 0.259899 Eh
Thermal correction to Energy 0.275143 Eh
Thermal correction to Enthalpy 0.276087 Eh
Thermal correction to Gibbs Free Energy 0.214572 Eh
Sum of electronic and zero-point Energies -653.670885 Eh
Sum of electronic and thermal Energies -653.655641 Eh
Sum of electronic and thermal Enthalpies -653.654697 Eh
Sum of electronic and thermal Free Energies -653.716211 Eh

Spin

S^2

S**2 before annihilation = 0.7656

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0935 0.5726 0.2429 5.1314

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3116 -86.3898 -78.9416 8.5567 -0.9884 0.9820

JOB |

Energies

Energy Value Units
SCF Done: -654.652326298 Eh

Energy Value Units
HF -654.6523263 Eh

Spin

S^2

S**2 before annihilation = 0.7655

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1851 0.7031 0.2451 5.2383

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0422 -87.7913 -79.4678 8.7219 -1.0160 1.0769

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