GENERAL INFO

Title: /43 43_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474858
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H22BIN
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: -885.429155888 Eh

Spin

S^2

S**2 before annihilation = 0.7549

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8402 -5.5246 0.0245 8.0393

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2691 -112.7133 -115.4596 16.9548 -1.3201 0.4997

JOB |

Energies

Energy Value Units
SCF Done: -885.429155888 Eh
Zero-point correction 0.327457 Eh
Thermal correction to Energy 0.347614 Eh
Thermal correction to Enthalpy 0.348558 Eh
Thermal correction to Gibbs Free Energy 0.269469 Eh
Sum of electronic and zero-point Energies -885.101699 Eh
Sum of electronic and thermal Energies -885.081542 Eh
Sum of electronic and thermal Enthalpies -885.080598 Eh
Sum of electronic and thermal Free Energies -885.159687 Eh

Spin

S^2

S**2 before annihilation = 0.7549

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8402 -5.5246 0.0246 8.0393

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2691 -112.7133 -115.4596 16.9548 -1.3202 0.4997

JOB |

Energies

Energy Value Units
SCF Done: -886.064052541 Eh

Energy Value Units
HF -886.0640525 Eh

Spin

S^2

S**2 before annihilation = 0.7551

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9539 -5.3269 0.0312 7.9891

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8071 -113.2213 -116.3660 17.0277 -1.3493 0.4987

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