GENERAL INFO

Title: /102 102_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476226
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H21BIN2
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: -939.528690219 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4358 -1.2975 -0.1271 7.5493

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6119 -118.5752 -121.4758 -1.6017 2.7030 9.2740

JOB |

Energies

Energy Value Units
SCF Done: -939.528690219 Eh
Zero-point correction 0.320264 Eh
Thermal correction to Energy 0.340750 Eh
Thermal correction to Enthalpy 0.341694 Eh
Thermal correction to Gibbs Free Energy 0.267512 Eh
Sum of electronic and zero-point Energies -939.208426 Eh
Sum of electronic and thermal Energies -939.187940 Eh
Sum of electronic and thermal Enthalpies -939.186996 Eh
Sum of electronic and thermal Free Energies -939.261179 Eh

Spin

S^2

S**2 before annihilation = 0.7547

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4358 -1.2975 -0.1271 7.5493

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6119 -118.5752 -121.4758 -1.6017 2.7030 9.2740

JOB |

Energies

Energy Value Units
SCF Done: -940.219451049 Eh

Energy Value Units
HF -940.219451 Eh

Spin

S^2

S**2 before annihilation = 0.7549

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3414 -1.2841 -0.0124 7.4529

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6811 -119.3762 -122.3051 -1.4106 2.3335 9.0802

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