GENERAL INFO

Title: /40 41_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474794
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H16BIN
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: -729.519761049 Eh

Spin

S^2

S**2 before annihilation = 0.7897

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7933 3.1162 -0.0665 3.2163

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7728 -95.2100 -92.3767 0.3611 -1.2384 -0.7765

JOB |

Energies

Energy Value Units
SCF Done: -729.519761049 Eh
Zero-point correction 0.234381 Eh
Thermal correction to Energy 0.249077 Eh
Thermal correction to Enthalpy 0.250021 Eh
Thermal correction to Gibbs Free Energy 0.188993 Eh
Sum of electronic and zero-point Energies -729.285380 Eh
Sum of electronic and thermal Energies -729.270684 Eh
Sum of electronic and thermal Enthalpies -729.269740 Eh
Sum of electronic and thermal Free Energies -729.330768 Eh

Spin

S^2

S**2 before annihilation = 0.7897

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7933 3.1162 -0.0665 3.2163

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7728 -95.2100 -92.3767 0.3611 -1.2383 -0.7765

JOB |

Energies

Energy Value Units
SCF Done: -729.993730834 Eh

Energy Value Units
HF -729.9937308 Eh

Spin

S^2

S**2 before annihilation = 0.7880

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8437 3.1093 -0.0982 3.2233

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7666 -95.7053 -92.9426 0.1200 -1.2717 -0.6194

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