GENERAL INFO

Title: /103 103_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476248
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: -2235.24654920 Eh

Spin

S^2

S**2 before annihilation = 0.7550

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7534 4.1826 10.2421 11.4007

Quadrupole moment

XX YY ZZ XY XZ YZ
-291.5338 -264.2796 -243.6436 -4.1288 15.2980 6.7386

JOB |

Energies

Energy Value Units
SCF Done: -2235.24654920 Eh
Zero-point correction 0.674175 Eh
Thermal correction to Energy 0.718929 Eh
Thermal correction to Enthalpy 0.719873 Eh
Thermal correction to Gibbs Free Energy 0.588966 Eh
Sum of electronic and zero-point Energies -2234.572374 Eh
Sum of electronic and thermal Energies -2234.527621 Eh
Sum of electronic and thermal Enthalpies -2234.526676 Eh
Sum of electronic and thermal Free Energies -2234.657583 Eh

Spin

S^2

S**2 before annihilation = 0.7550

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7534 4.1826 10.2421 11.4007

Quadrupole moment

XX YY ZZ XY XZ YZ
-291.5338 -264.2796 -243.6435 -4.1288 15.2980 6.7386

JOB |

Energies

Energy Value Units
SCF Done: -2237.39925756 Eh

Energy Value Units
HF -2237.3992576 Eh

Spin

S^2

S**2 before annihilation = 0.7553

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6736 4.1071 10.1598 11.2800

Quadrupole moment

XX YY ZZ XY XZ YZ
-293.8700 -267.0322 -245.7870 -4.0583 14.9959 6.8794

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