GENERAL INFO

Title: /90 90_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475979
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H24BIN
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: -810.520445836 Eh

Spin

S^2

S**2 before annihilation = 0.7548

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4854 3.8078 -0.1867 5.8867

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7448 -113.6883 -110.2670 -4.1651 -0.2231 0.2575

JOB |

Energies

Energy Value Units
SCF Done: -810.520445836 Eh
Zero-point correction 0.340948 Eh
Thermal correction to Energy 0.359245 Eh
Thermal correction to Enthalpy 0.360190 Eh
Thermal correction to Gibbs Free Energy 0.291740 Eh
Sum of electronic and zero-point Energies -810.179498 Eh
Sum of electronic and thermal Energies -810.161200 Eh
Sum of electronic and thermal Enthalpies -810.160256 Eh
Sum of electronic and thermal Free Energies -810.228705 Eh

Spin

S^2

S**2 before annihilation = 0.7548

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4854 3.8078 -0.1867 5.8867

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7448 -113.6883 -110.2670 -4.1651 -0.2231 0.2575

JOB |

Energies

Energy Value Units
SCF Done: -811.075680860 Eh

Energy Value Units
HF -811.0756809 Eh

Spin

S^2

S**2 before annihilation = 0.7550

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3560 3.9098 -0.1726 5.8559

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8446 -115.0944 -111.1136 -4.2833 -0.2118 0.2896

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