GENERAL INFO

Title: /6 6_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475261
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H14BF6IN3O
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: -1701.69460543 Eh

Spin

S^2

S**2 before annihilation = 0.7753

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2599 4.6024 4.9724 13.1413

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.1966 -154.0855 -162.2097 -1.3493 -6.9722 14.1526

JOB |

Energies

Energy Value Units
SCF Done: -1701.69460543 Eh
Zero-point correction 0.282852 Eh
Thermal correction to Energy 0.308778 Eh
Thermal correction to Enthalpy 0.309722 Eh
Thermal correction to Gibbs Free Energy 0.220178 Eh
Sum of electronic and zero-point Energies -1701.411753 Eh
Sum of electronic and thermal Energies -1701.385827 Eh
Sum of electronic and thermal Enthalpies -1701.384883 Eh
Sum of electronic and thermal Free Energies -1701.474428 Eh

Spin

S^2

S**2 before annihilation = 0.7753

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2599 4.6024 4.9724 13.1413

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.1966 -154.0855 -162.2097 -1.3493 -6.9722 14.1526

JOB |

Energies

Energy Value Units
SCF Done: -1703.30174093 Eh

Energy Value Units
HF -1703.3017409 Eh

Spin

S^2

S**2 before annihilation = 0.7734

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3908 4.5389 4.9458 13.2217

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1424 -154.9550 -163.1924 -1.2576 -7.1672 14.6016

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