GENERAL INFO

Title: /41 41_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474822
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H22BIN
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: -847.353273642 Eh

Spin

S^2

S**2 before annihilation = 0.7549

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0001 3.1514 -0.5292 9.5506

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9647 -123.4967 -109.5747 1.1421 -0.7735 1.1815

JOB |

Energies

Energy Value Units
SCF Done: -847.353273642 Eh
Zero-point correction 0.317354 Eh
Thermal correction to Energy 0.337928 Eh
Thermal correction to Enthalpy 0.338873 Eh
Thermal correction to Gibbs Free Energy 0.257532 Eh
Sum of electronic and zero-point Energies -847.035920 Eh
Sum of electronic and thermal Energies -847.015345 Eh
Sum of electronic and thermal Enthalpies -847.014401 Eh
Sum of electronic and thermal Free Energies -847.095742 Eh

Spin

S^2

S**2 before annihilation = 0.7549

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0001 3.1514 -0.5292 9.5506

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9647 -123.4967 -109.5747 1.1421 -0.7735 1.1815

JOB |

Energies

Energy Value Units
SCF Done: -847.951272891 Eh

Energy Value Units
HF -847.9512729 Eh

Spin

S^2

S**2 before annihilation = 0.7551

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9639 2.9663 -0.5453 9.4577

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2975 -124.0857 -110.3668 1.6882 -1.0032 1.0920

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