GENERAL INFO

Title: /9 9_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475960
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H13BF6N5O
Calculation type: Geometry optimization Minimum
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: -1398.42305127 Eh

Spin

S^2

S**2 before annihilation = 0.7540

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9750 -6.2247 1.1967 10.1872

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4307 -124.5561 -134.6044 5.1885 -2.7325 -5.9034

JOB |

Energies

Energy Value Units
SCF Done: -1398.42305127 Eh
Zero-point correction 0.261757 Eh
Thermal correction to Energy 0.285586 Eh
Thermal correction to Enthalpy 0.286530 Eh
Thermal correction to Gibbs Free Energy 0.205023 Eh
Sum of electronic and zero-point Energies -1398.161294 Eh
Sum of electronic and thermal Energies -1398.137466 Eh
Sum of electronic and thermal Enthalpies -1398.136521 Eh
Sum of electronic and thermal Free Energies -1398.218028 Eh

Spin

S^2

S**2 before annihilation = 0.7540

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9750 -6.2247 1.1967 10.1872

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4307 -124.5561 -134.6044 5.1885 -2.7325 -5.9034

JOB |

Energies

Energy Value Units
SCF Done: -1400.02062595 Eh

Energy Value Units
HF -1400.020626 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9327 -6.1010 1.1401 10.0723

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5195 -125.7093 -135.3644 5.2567 -2.7340 -5.9151

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