GENERAL INFO

Title: /46 46_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474924
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H19BIN2
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: -938.293391045 Eh

Spin

S^2

S**2 before annihilation = 0.7620

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1089 -2.6430 1.7839 6.8911

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8408 -112.4166 -118.3191 20.9761 -6.5022 3.2520

JOB |

Energies

Energy Value Units
SCF Done: -938.293391045 Eh
Zero-point correction 0.301225 Eh
Thermal correction to Energy 0.320065 Eh
Thermal correction to Enthalpy 0.321009 Eh
Thermal correction to Gibbs Free Energy 0.247775 Eh
Sum of electronic and zero-point Energies -937.992166 Eh
Sum of electronic and thermal Energies -937.973326 Eh
Sum of electronic and thermal Enthalpies -937.972382 Eh
Sum of electronic and thermal Free Energies -938.045616 Eh

Spin

S^2

S**2 before annihilation = 0.7620

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1089 -2.6430 1.7839 6.8911

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8408 -112.4166 -118.3191 20.9761 -6.5022 3.2520

JOB |

Energies

Energy Value Units
SCF Done: -938.989312180 Eh

Energy Value Units
HF -938.9893122 Eh

Spin

S^2

S**2 before annihilation = 0.7621

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1281 -2.5138 1.7368 6.8476

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3640 -113.2984 -118.8858 21.1083 -6.3108 3.2340

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