GENERAL INFO

Title: /137 137_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476985
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H15BIN2
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: -745.524238564 Eh

Spin

S^2

S**2 before annihilation = 0.7549

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1076 2.3847 0.0018 5.6369

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6974 -104.0060 -87.0784 -0.2381 -0.0102 -0.0478

JOB |

Energies

Energy Value Units
SCF Done: -745.524238564 Eh
Zero-point correction 0.220698 Eh
Thermal correction to Energy 0.236677 Eh
Thermal correction to Enthalpy 0.237621 Eh
Thermal correction to Gibbs Free Energy 0.167654 Eh
Sum of electronic and zero-point Energies -745.303541 Eh
Sum of electronic and thermal Energies -745.287561 Eh
Sum of electronic and thermal Enthalpies -745.286617 Eh
Sum of electronic and thermal Free Energies -745.356584 Eh

Spin

S^2

S**2 before annihilation = 0.7549

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1076 2.3848 0.0018 5.6369

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6974 -104.0060 -87.0784 -0.2381 -0.0102 -0.0478

JOB |

Energies

Energy Value Units
SCF Done: -746.019030530 Eh

Energy Value Units
HF -746.0190305 Eh

Spin

S^2

S**2 before annihilation = 0.7551

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0771 2.1938 0.0014 5.5308

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0492 -104.3355 -87.5563 -0.4636 -0.0117 -0.0466

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