GENERAL INFO

Title: /105 105_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476274
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H22BINO2
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: -1111.78595545 Eh

Spin

S^2

S**2 before annihilation = 0.7914

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8979 1.3818 0.8177 1.8397

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3938 -132.3900 -127.2336 -8.9612 -2.6979 1.2870

JOB |

Energies

Energy Value Units
SCF Done: -1111.78595545 Eh
Zero-point correction 0.350049 Eh
Thermal correction to Energy 0.372774 Eh
Thermal correction to Enthalpy 0.373718 Eh
Thermal correction to Gibbs Free Energy 0.294252 Eh
Sum of electronic and zero-point Energies -1111.435906 Eh
Sum of electronic and thermal Energies -1111.413181 Eh
Sum of electronic and thermal Enthalpies -1111.412237 Eh
Sum of electronic and thermal Free Energies -1111.491704 Eh

Spin

S^2

S**2 before annihilation = 0.7914

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8979 1.3818 0.8177 1.8397

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3938 -132.3900 -127.2336 -8.9612 -2.6979 1.2870

JOB |

Energies

Energy Value Units
SCF Done: -1112.67834925 Eh

Energy Value Units
HF -1112.6783493 Eh

Spin

S^2

S**2 before annihilation = 0.7900

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8829 1.5895 0.8003 1.9866

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5756 -133.4232 -128.6242 -8.9892 -2.8072 0.8046

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