GENERAL INFO

Title: /107 107_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476333
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C24H32BIN3O
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: -1494.69021704 Eh

Spin

S^2

S**2 before annihilation = 0.7566

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8096 0.7726 3.8369 4.3120

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.6613 -190.3659 -205.0125 3.9878 -3.0396 -2.5619

JOB |

Energies

Energy Value Units
SCF Done: -1494.69021704 Eh
Zero-point correction 0.523771 Eh
Thermal correction to Energy 0.554523 Eh
Thermal correction to Enthalpy 0.555467 Eh
Thermal correction to Gibbs Free Energy 0.457033 Eh
Sum of electronic and zero-point Energies -1494.166446 Eh
Sum of electronic and thermal Energies -1494.135694 Eh
Sum of electronic and thermal Enthalpies -1494.134750 Eh
Sum of electronic and thermal Free Energies -1494.233184 Eh

Spin

S^2

S**2 before annihilation = 0.7566

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8096 0.7726 3.8369 4.3120

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.6613 -190.3659 -205.0125 3.9878 -3.0397 -2.5619

JOB |

Energies

Energy Value Units
SCF Done: -1495.97713673 Eh

Energy Value Units
HF -1495.9771367 Eh

Spin

S^2

S**2 before annihilation = 0.7572

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7896 0.7958 3.8235 4.2960

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.5110 -191.0798 -206.2260 4.0070 -3.3870 -2.2742

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