GENERAL INFO

Title: /66 66_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475415
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H23BIN2
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: -902.618486832 Eh

Spin

S^2

S**2 before annihilation = 0.7549

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3575 -5.4102 1.6536 7.7915

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6611 -114.9548 -109.8256 -13.2975 4.0302 4.2763

JOB |

Energies

Energy Value Units
SCF Done: -902.618486832 Eh
Zero-point correction 0.335629 Eh
Thermal correction to Energy 0.357533 Eh
Thermal correction to Enthalpy 0.358478 Eh
Thermal correction to Gibbs Free Energy 0.275653 Eh
Sum of electronic and zero-point Energies -902.282858 Eh
Sum of electronic and thermal Energies -902.260953 Eh
Sum of electronic and thermal Enthalpies -902.260009 Eh
Sum of electronic and thermal Free Energies -902.342834 Eh

Spin

S^2

S**2 before annihilation = 0.7549

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3575 -5.4102 1.6535 7.7915

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6611 -114.9549 -109.8256 -13.2975 4.0302 4.2763

JOB |

Energies

Energy Value Units
SCF Done: -903.274777582 Eh

Energy Value Units
HF -903.2747776 Eh

Spin

S^2

S**2 before annihilation = 0.7551

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4282 -5.2380 1.5705 7.7051

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5383 -116.0686 -110.9238 -13.3699 4.0391 4.2190

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