GENERAL INFO

Title: /38 38_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474739
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H22BIN3
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: -1070.90960060 Eh

Spin

S^2

S**2 before annihilation = 0.7593

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5605 2.5407 -1.4475 5.4174

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8136 -125.3777 -147.7418 -18.1210 3.2643 -3.3151

JOB |

Energies

Energy Value Units
SCF Done: -1070.90960060 Eh
Zero-point correction 0.352429 Eh
Thermal correction to Energy 0.373344 Eh
Thermal correction to Enthalpy 0.374289 Eh
Thermal correction to Gibbs Free Energy 0.298040 Eh
Sum of electronic and zero-point Energies -1070.557171 Eh
Sum of electronic and thermal Energies -1070.536256 Eh
Sum of electronic and thermal Enthalpies -1070.535312 Eh
Sum of electronic and thermal Free Energies -1070.611560 Eh

Spin

S^2

S**2 before annihilation = 0.7593

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5605 2.5407 -1.4475 5.4174

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8136 -125.3777 -147.7418 -18.1210 3.2643 -3.3151

JOB |

Energies

Energy Value Units
SCF Done: -1071.74475443 Eh

Energy Value Units
HF -1071.7447544 Eh

Spin

S^2

S**2 before annihilation = 0.7599

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6965 2.5548 -1.4113 5.5296

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1907 -125.9242 -148.3113 -18.6133 3.6002 -3.5278

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