GENERAL INFO

Title: /11 11_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474136
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H14BF6N4
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: -1307.24413195 Eh

Spin

S^2

S**2 before annihilation = 0.7541

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2342 4.5110 0.7019 9.4151

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6494 -118.4672 -134.4540 -11.9438 -1.2506 8.0005

JOB |

Energies

Energy Value Units
SCF Done: -1307.24413195 Eh
Zero-point correction 0.268438 Eh
Thermal correction to Energy 0.291488 Eh
Thermal correction to Enthalpy 0.292432 Eh
Thermal correction to Gibbs Free Energy 0.211277 Eh
Sum of electronic and zero-point Energies -1306.975694 Eh
Sum of electronic and thermal Energies -1306.952644 Eh
Sum of electronic and thermal Enthalpies -1306.951700 Eh
Sum of electronic and thermal Free Energies -1307.032855 Eh

Spin

S^2

S**2 before annihilation = 0.7541

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2342 4.5110 0.7019 9.4151

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6494 -118.4672 -134.4540 -11.9438 -1.2506 8.0005

JOB |

Energies

Energy Value Units
SCF Done: -1308.73553243 Eh

Energy Value Units
HF -1308.7355324 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2256 4.4364 0.6640 9.3693

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2319 -119.3678 -135.3891 -12.1818 -1.0743 8.3960

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