GENERAL INFO

Title: /50 50_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475030
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H26B2IN4
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: -1114.89437237 Eh

Spin

S^2

S**2 before annihilation = 0.7730

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3396 1.9872 0.4986 2.0767

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2048 -142.9020 -143.8570 -14.9644 -3.9729 -2.7203

JOB |

Energies

Energy Value Units
SCF Done: -1114.89437237 Eh
Zero-point correction 0.396323 Eh
Thermal correction to Energy 0.420842 Eh
Thermal correction to Enthalpy 0.421786 Eh
Thermal correction to Gibbs Free Energy 0.339210 Eh
Sum of electronic and zero-point Energies -1114.498049 Eh
Sum of electronic and thermal Energies -1114.473530 Eh
Sum of electronic and thermal Enthalpies -1114.472586 Eh
Sum of electronic and thermal Free Energies -1114.555162 Eh

Spin

S^2

S**2 before annihilation = 0.7730

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3396 1.9872 0.4986 2.0767

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2048 -142.9020 -143.8570 -14.9644 -3.9729 -2.7203

JOB |

Energies

Energy Value Units
SCF Done: -1115.77541218 Eh

Energy Value Units
HF -1115.7754122 Eh

Spin

S^2

S**2 before annihilation = 0.7730

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4707 1.9752 0.3859 2.0668

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4939 -143.5889 -145.0477 -15.0491 -3.9473 -2.5069

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