GENERAL INFO

Title: /142 142_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477095
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C36H42BIN
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: -1773.06760882 Eh

Spin

S^2

S**2 before annihilation = 0.7798

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0445 1.2080 0.0504 5.1874

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.7010 -245.0254 -250.9895 -3.7720 -12.4813 2.2367

JOB |

Energies

Energy Value Units
SCF Done: -1773.06760882 Eh
Zero-point correction 0.691292 Eh
Thermal correction to Energy 0.731797 Eh
Thermal correction to Enthalpy 0.732741 Eh
Thermal correction to Gibbs Free Energy 0.613976 Eh
Sum of electronic and zero-point Energies -1772.376317 Eh
Sum of electronic and thermal Energies -1772.335812 Eh
Sum of electronic and thermal Enthalpies -1772.334868 Eh
Sum of electronic and thermal Free Energies -1772.453632 Eh

Spin

S^2

S**2 before annihilation = 0.7798

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0445 1.2080 0.0504 5.1874

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.7010 -245.0255 -250.9896 -3.7720 -12.4813 2.2367

JOB |

Energies

Energy Value Units
SCF Done: -1774.62605638 Eh

Energy Value Units
HF -1774.6260564 Eh

Spin

S^2

S**2 before annihilation = 0.7797

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1038 1.2491 0.0966 5.2553

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.9508 -246.4420 -252.3601 -4.2325 -12.7659 2.0522

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