GENERAL INFO

Title: /134 134_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476914
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H18BN2
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: -487.539228521 Eh

Spin

S^2

S**2 before annihilation = 0.7584

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0904 1.5870 -3.2592 4.7636

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3648 -72.9420 -81.9579 -3.4096 -0.7510 5.0757

JOB |

Energies

Energy Value Units
SCF Done: -487.539228521 Eh
Zero-point correction 0.257521 Eh
Thermal correction to Energy 0.271445 Eh
Thermal correction to Enthalpy 0.272389 Eh
Thermal correction to Gibbs Free Energy 0.213770 Eh
Sum of electronic and zero-point Energies -487.281708 Eh
Sum of electronic and thermal Energies -487.267784 Eh
Sum of electronic and thermal Enthalpies -487.266839 Eh
Sum of electronic and thermal Free Energies -487.325459 Eh

Spin

S^2

S**2 before annihilation = 0.7584

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0904 1.5870 -3.2592 4.7636

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3648 -72.9420 -81.9579 -3.4096 -0.7510 5.0757

JOB |

Energies

Energy Value Units
SCF Done: -488.067561556 Eh

Energy Value Units
HF -488.0675616 Eh

Spin

S^2

S**2 before annihilation = 0.7588

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9679 1.4936 -3.0713 4.5246

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8266 -73.3192 -82.5521 -3.2673 -0.8091 4.9416

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