GENERAL INFO

Title: /13 13_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474180
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H13BF6N5
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: -1285.19467323 Eh

Spin

S^2

S**2 before annihilation = 0.7601

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8494 1.5005 0.1492 9.9641

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4764 -123.5044 -124.3157 11.4194 -6.3373 1.1402

JOB |

Energies

Energy Value Units
SCF Done: -1285.19467323 Eh
Zero-point correction 0.250284 Eh
Thermal correction to Energy 0.271683 Eh
Thermal correction to Enthalpy 0.272627 Eh
Thermal correction to Gibbs Free Energy 0.195875 Eh
Sum of electronic and zero-point Energies -1284.944389 Eh
Sum of electronic and thermal Energies -1284.922990 Eh
Sum of electronic and thermal Enthalpies -1284.922046 Eh
Sum of electronic and thermal Free Energies -1284.998798 Eh

Spin

S^2

S**2 before annihilation = 0.7601

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8494 1.5005 0.1492 9.9641

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4764 -123.5044 -124.3157 11.4194 -6.3373 1.1402

JOB |

Energies

Energy Value Units
SCF Done: -1286.66510527 Eh

Energy Value Units
HF -1286.6651053 Eh

Spin

S^2

S**2 before annihilation = 0.7608

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7619 1.5374 0.1311 9.8831

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1939 -124.7185 -125.6860 11.4611 -6.3682 1.1437

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