GENERAL INFO

Title: /118 118_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476579
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H17BF9NO3P
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: -1896.69250948 Eh

Spin

S^2

S**2 before annihilation = 0.7537

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9535 -1.8891 -2.1014 2.9822

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5023 -150.3228 -149.0818 4.3541 7.8764 4.9693

JOB |

Energies

Energy Value Units
SCF Done: -1896.69250948 Eh
Zero-point correction 0.288602 Eh
Thermal correction to Energy 0.317135 Eh
Thermal correction to Enthalpy 0.318079 Eh
Thermal correction to Gibbs Free Energy 0.223548 Eh
Sum of electronic and zero-point Energies -1896.403907 Eh
Sum of electronic and thermal Energies -1896.375374 Eh
Sum of electronic and thermal Enthalpies -1896.374430 Eh
Sum of electronic and thermal Free Energies -1896.468962 Eh

Spin

S^2

S**2 before annihilation = 0.7537

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9535 -1.8891 -2.1014 2.9822

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5023 -150.3228 -149.0818 4.3541 7.8764 4.9693

JOB |

Energies

Energy Value Units
SCF Done: -1898.66581930 Eh

Energy Value Units
HF -1898.6658193 Eh

Spin

S^2

S**2 before annihilation = 0.7546

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0712 -1.9717 -2.0042 3.0086

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8623 -151.0105 -149.2342 4.5799 7.6870 4.8592

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