GENERAL INFO

Title: /9 9_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475959
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: -1398.47748232 Eh

Spin

S^2

S**2 before annihilation = 0.7707

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.4926 -0.0007 -0.7011 14.5095

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9361 -140.2296 -130.0879 -0.0038 -9.9824 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -1398.47748232 Eh
Zero-point correction 0.265531 Eh
Thermal correction to Energy 0.289030 Eh
Thermal correction to Enthalpy 0.289974 Eh
Thermal correction to Gibbs Free Energy 0.207093 Eh
Sum of electronic and zero-point Energies -1398.211952 Eh
Sum of electronic and thermal Energies -1398.188452 Eh
Sum of electronic and thermal Enthalpies -1398.187508 Eh
Sum of electronic and thermal Free Energies -1398.270389 Eh

Spin

S^2

S**2 before annihilation = 0.7707

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.4926 -0.0007 -0.7011 14.5095

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9361 -140.2296 -130.0879 -0.0038 -9.9824 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -1400.07375355 Eh

Energy Value Units
HF -1400.0737535 Eh

Spin

S^2

S**2 before annihilation = 0.7695

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.4808 -0.0007 -0.7297 14.4992

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7531 -141.7872 -131.0588 -0.0038 -10.2389 0.0015

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