GENERAL INFO

Title: /42 42_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474839
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H20BN2
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: -526.854560746 Eh

Spin

S^2

S**2 before annihilation = 0.7786

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1647 -4.8201 0.0022 4.8229

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5204 -86.7614 -77.5046 4.1019 0.0161 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -526.854560746 Eh
Zero-point correction 0.285848 Eh
Thermal correction to Energy 0.301415 Eh
Thermal correction to Enthalpy 0.302359 Eh
Thermal correction to Gibbs Free Energy 0.241207 Eh
Sum of electronic and zero-point Energies -526.568713 Eh
Sum of electronic and thermal Energies -526.553146 Eh
Sum of electronic and thermal Enthalpies -526.552202 Eh
Sum of electronic and thermal Free Energies -526.613354 Eh

Spin

S^2

S**2 before annihilation = 0.7786

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1647 -4.8201 0.0022 4.8229

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5204 -86.7614 -77.5046 4.1019 0.0161 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -527.423754509 Eh

Energy Value Units
HF -527.4237545 Eh

Spin

S^2

S**2 before annihilation = 0.7766

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3854 -4.8880 0.0031 4.9032

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4863 -87.4444 -78.4191 4.4689 0.0156 0.0015

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