GENERAL INFO

Title: /103 103_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476247
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C31H41BF6IN2
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: -2235.26781539 Eh

Spin

S^2

S**2 before annihilation = 0.7790

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5097 -7.8827 6.8175 10.7197

Quadrupole moment

XX YY ZZ XY XZ YZ
-314.7691 -224.0221 -250.7708 21.2445 -1.9396 -1.7882

JOB |

Energies

Energy Value Units
SCF Done: -2235.26781539 Eh
Zero-point correction 0.677679 Eh
Thermal correction to Energy 0.721717 Eh
Thermal correction to Enthalpy 0.722661 Eh
Thermal correction to Gibbs Free Energy 0.592517 Eh
Sum of electronic and zero-point Energies -2234.590136 Eh
Sum of electronic and thermal Energies -2234.546098 Eh
Sum of electronic and thermal Enthalpies -2234.545154 Eh
Sum of electronic and thermal Free Energies -2234.675298 Eh

Spin

S^2

S**2 before annihilation = 0.7790

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5097 -7.8827 6.8175 10.7197

Quadrupole moment

XX YY ZZ XY XZ YZ
-314.7691 -224.0221 -250.7708 21.2445 -1.9396 -1.7882

JOB |

Energies

Energy Value Units
SCF Done: -2237.42328669 Eh

Energy Value Units
HF -2237.4232867 Eh

Spin

S^2

S**2 before annihilation = 0.7792

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5900 -7.8151 6.7707 10.6596

Quadrupole moment

XX YY ZZ XY XZ YZ
-317.5307 -225.9578 -252.5980 21.5502 -1.7931 -1.8726

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