GENERAL INFO

Title: /5 5_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475028
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H13BN7
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: -796.062773895 Eh

Spin

S^2

S**2 before annihilation = 0.7574

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4418 5.5435 -0.1885 12.7154

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3044 -118.3235 -109.5907 16.3895 -6.3117 2.6750

JOB |

Energies

Energy Value Units
SCF Done: -796.062773895 Eh
Zero-point correction 0.237275 Eh
Thermal correction to Energy 0.255452 Eh
Thermal correction to Enthalpy 0.256397 Eh
Thermal correction to Gibbs Free Energy 0.187221 Eh
Sum of electronic and zero-point Energies -795.825499 Eh
Sum of electronic and thermal Energies -795.807322 Eh
Sum of electronic and thermal Enthalpies -795.806377 Eh
Sum of electronic and thermal Free Energies -795.875553 Eh

Spin

S^2

S**2 before annihilation = 0.7574

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4418 5.5435 -0.1885 12.7154

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3044 -118.3235 -109.5907 16.3895 -6.3118 2.6750

JOB |

Energies

Energy Value Units
SCF Done: -796.936828054 Eh

Energy Value Units
HF -796.9368281 Eh

Spin

S^2

S**2 before annihilation = 0.7582

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5258 5.7000 -0.2233 12.8601

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4869 -119.8141 -111.0219 16.9086 -6.4747 2.6330

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