GENERAL INFO

Title: /91 91_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476001
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C3H14BN2
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: -256.735673736 Eh

Spin

S^2

S**2 before annihilation = 0.7583

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3586 -5.3869 1.0068 5.4919

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8562 -41.4588 -41.5539 11.0456 -0.8774 0.2554

JOB |

Energies

Energy Value Units
SCF Done: -256.735673736 Eh
Zero-point correction 0.174978 Eh
Thermal correction to Energy 0.184886 Eh
Thermal correction to Enthalpy 0.185830 Eh
Thermal correction to Gibbs Free Energy 0.139646 Eh
Sum of electronic and zero-point Energies -256.560696 Eh
Sum of electronic and thermal Energies -256.550788 Eh
Sum of electronic and thermal Enthalpies -256.549844 Eh
Sum of electronic and thermal Free Energies -256.596028 Eh

Spin

S^2

S**2 before annihilation = 0.7583

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3586 -5.3869 1.0068 5.4919

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8562 -41.4588 -41.5539 11.0456 -0.8774 0.2554

JOB |

Energies

Energy Value Units
SCF Done: -257.023419344 Eh

Energy Value Units
HF -257.0234193 Eh

Spin

S^2

S**2 before annihilation = 0.7587

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2767 -5.0901 0.9326 5.1822

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6390 -41.9586 -42.1169 10.5239 -0.7545 0.3017

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