GENERAL INFO

Title: /96 96_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476080
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H26BN2O
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: -643.641990061 Eh

Spin

S^2

S**2 before annihilation = 0.7584

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6864 -4.9253 1.6026 6.9849

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2477 -106.6789 -94.7741 -2.6227 1.5035 1.5601

JOB |

Energies

Energy Value Units
SCF Done: -643.641990061 Eh
Zero-point correction 0.368608 Eh
Thermal correction to Energy 0.385634 Eh
Thermal correction to Enthalpy 0.386578 Eh
Thermal correction to Gibbs Free Energy 0.323234 Eh
Sum of electronic and zero-point Energies -643.273382 Eh
Sum of electronic and thermal Energies -643.256356 Eh
Sum of electronic and thermal Enthalpies -643.255412 Eh
Sum of electronic and thermal Free Energies -643.318756 Eh

Spin

S^2

S**2 before annihilation = 0.7584

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6864 -4.9253 1.6026 6.9849

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2477 -106.6789 -94.7741 -2.6227 1.5035 1.5601

JOB |

Energies

Energy Value Units
SCF Done: -644.340443416 Eh

Energy Value Units
HF -644.3404434 Eh

Spin

S^2

S**2 before annihilation = 0.7588

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5365 -4.7759 1.5711 6.7718

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4308 -106.9782 -95.3656 -2.4680 1.4768 1.5224

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