GENERAL INFO

Title: /36 36_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474696
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C16H24BINS
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: -1398.88478512 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4193 7.6202 -0.5483 9.3668

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2151 -154.7535 -145.6558 -9.0920 -0.6857 5.4033

JOB |

Energies

Energy Value Units
SCF Done: -1398.88478512 Eh
Zero-point correction 0.366843 Eh
Thermal correction to Energy 0.390760 Eh
Thermal correction to Enthalpy 0.391704 Eh
Thermal correction to Gibbs Free Energy 0.309526 Eh
Sum of electronic and zero-point Energies -1398.517942 Eh
Sum of electronic and thermal Energies -1398.494025 Eh
Sum of electronic and thermal Enthalpies -1398.493081 Eh
Sum of electronic and thermal Free Energies -1398.575259 Eh

Spin

S^2

S**2 before annihilation = 0.7547

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4193 7.6202 -0.5483 9.3668

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2151 -154.7535 -145.6558 -9.0920 -0.6857 5.4033

JOB |

Energies

Energy Value Units
SCF Done: -1399.78069817 Eh

Energy Value Units
HF -1399.7806982 Eh

Spin

S^2

S**2 before annihilation = 0.7550

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3756 7.5454 -0.4464 9.2753

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0231 -155.6364 -146.0659 -9.4851 -0.8924 5.0668

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