GENERAL INFO

Title: /44 44_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474882
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H18BIN3
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: -954.388386231 Eh

Spin

S^2

S**2 before annihilation = 0.7814

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3152 1.1526 -1.3500 1.8029

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3055 -108.7283 -116.1626 -0.4079 6.2830 -7.6259

JOB |

Energies

Energy Value Units
SCF Done: -954.388386231 Eh
Zero-point correction 0.290866 Eh
Thermal correction to Energy 0.309225 Eh
Thermal correction to Enthalpy 0.310169 Eh
Thermal correction to Gibbs Free Energy 0.240683 Eh
Sum of electronic and zero-point Energies -954.097520 Eh
Sum of electronic and thermal Energies -954.079161 Eh
Sum of electronic and thermal Enthalpies -954.078217 Eh
Sum of electronic and thermal Free Energies -954.147704 Eh

Spin

S^2

S**2 before annihilation = 0.7814

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3152 1.1526 -1.3500 1.8029

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3055 -108.7283 -116.1626 -0.4079 6.2830 -7.6259

JOB |

Energies

Energy Value Units
SCF Done: -955.102916751 Eh

Energy Value Units
HF -955.1029168 Eh

Spin

S^2

S**2 before annihilation = 0.7801

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2593 1.0693 -1.1480 1.5901

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4707 -109.3424 -117.0127 -0.0419 6.4845 -7.2120

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