GENERAL INFO

Title: /98 98_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476116
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H32BN2O
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: -761.485186167 Eh

Spin

S^2

S**2 before annihilation = 0.7584

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5819 -4.9899 3.1093 6.8845

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1660 -119.2136 -118.9073 -3.7895 2.3078 4.4280

JOB |

Energies

Energy Value Units
SCF Done: -761.485186167 Eh
Zero-point correction 0.454785 Eh
Thermal correction to Energy 0.475595 Eh
Thermal correction to Enthalpy 0.476539 Eh
Thermal correction to Gibbs Free Energy 0.404695 Eh
Sum of electronic and zero-point Energies -761.030402 Eh
Sum of electronic and thermal Energies -761.009591 Eh
Sum of electronic and thermal Enthalpies -761.008647 Eh
Sum of electronic and thermal Free Energies -761.080491 Eh

Spin

S^2

S**2 before annihilation = 0.7584

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5819 -4.9899 3.1093 6.8845

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1661 -119.2136 -118.9073 -3.7895 2.3078 4.4280

JOB |

Energies

Energy Value Units
SCF Done: -762.308605658 Eh

Energy Value Units
HF -762.3086057 Eh

Spin

S^2

S**2 before annihilation = 0.7587

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4648 -4.8587 3.0713 6.7115

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5264 -119.6666 -119.5349 -3.6083 2.0144 4.2192

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