GENERAL INFO

Title: /78 78_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475682
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H17BN5
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: -651.063693199 Eh

Spin

S^2

S**2 before annihilation = 0.7653

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3687 2.0585 3.0893 5.7329

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6379 -96.5017 -80.8529 7.8299 -2.2786 5.2133

JOB |

Energies

Energy Value Units
SCF Done: -651.063693199 Eh
Zero-point correction 0.266404 Eh
Thermal correction to Energy 0.282123 Eh
Thermal correction to Enthalpy 0.283067 Eh
Thermal correction to Gibbs Free Energy 0.221387 Eh
Sum of electronic and zero-point Energies -650.797290 Eh
Sum of electronic and thermal Energies -650.781570 Eh
Sum of electronic and thermal Enthalpies -650.780626 Eh
Sum of electronic and thermal Free Energies -650.842307 Eh

Spin

S^2

S**2 before annihilation = 0.7653

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3687 2.0585 3.0893 5.7329

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6379 -96.5017 -80.8529 7.8299 -2.2786 5.2133

JOB |

Energies

Energy Value Units
SCF Done: -651.770406116 Eh

Energy Value Units
HF -651.7704061 Eh

Spin

S^2

S**2 before annihilation = 0.7652

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3834 2.0405 2.9977 5.6890

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4201 -97.4717 -81.8431 8.2499 -2.3302 5.6090

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