GENERAL INFO

Title: /9 9_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475956
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H13BF6IN4O
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: -1679.64972184 Eh

Spin

S^2

S**2 before annihilation = 0.7771

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8378 10.7837 0.0004 15.2887

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3631 -140.3706 -162.4173 5.0008 0.0026 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1679.64972184 Eh
Zero-point correction 0.265579 Eh
Thermal correction to Energy 0.290924 Eh
Thermal correction to Enthalpy 0.291868 Eh
Thermal correction to Gibbs Free Energy 0.202555 Eh
Sum of electronic and zero-point Energies -1679.384143 Eh
Sum of electronic and thermal Energies -1679.358798 Eh
Sum of electronic and thermal Enthalpies -1679.357854 Eh
Sum of electronic and thermal Free Energies -1679.447167 Eh

Spin

S^2

S**2 before annihilation = 0.7771

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8378 10.7837 0.0004 15.2887

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3631 -140.3706 -162.4173 5.0008 0.0026 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1681.23787351 Eh

Energy Value Units
HF -1681.2378735 Eh

Spin

S^2

S**2 before annihilation = 0.7756

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9895 10.6815 0.0004 15.3253

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.2471 -141.2050 -163.3176 5.0342 0.0027 -0.0008

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