GENERAL INFO

Title: /49 49_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474990
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H23BIN2O
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: -1015.83176906 Eh

Spin

S^2

S**2 before annihilation = 0.7915

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3474 -1.2066 1.3287 2.9550

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5155 -139.0763 -123.8175 -8.4536 2.0064 1.1332

JOB |

Energies

Energy Value Units
SCF Done: -1015.83176906 Eh
Zero-point correction 0.350722 Eh
Thermal correction to Energy 0.370943 Eh
Thermal correction to Enthalpy 0.371888 Eh
Thermal correction to Gibbs Free Energy 0.297210 Eh
Sum of electronic and zero-point Energies -1015.481047 Eh
Sum of electronic and thermal Energies -1015.460826 Eh
Sum of electronic and thermal Enthalpies -1015.459882 Eh
Sum of electronic and thermal Free Energies -1015.534559 Eh

Spin

S^2

S**2 before annihilation = 0.7915

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3474 -1.2066 1.3287 2.9550

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5155 -139.0763 -123.8175 -8.4536 2.0064 1.1332

JOB |

Energies

Energy Value Units
SCF Done: -1016.61799818 Eh

Energy Value Units
HF -1016.6179982 Eh

Spin

S^2

S**2 before annihilation = 0.7903

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3990 -1.1587 1.4083 3.0135

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0820 -139.4659 -124.8236 -7.9075 2.4229 1.1325

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