GENERAL INFO

Title: /104 104_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476260
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C16H27BIN4O
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: -1241.83541002 Eh

Spin

S^2

S**2 before annihilation = 0.7916

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.0851 -2.5063 1.3686 12.4179

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.9590 -169.8349 -147.5457 31.2505 -3.8200 -0.6738

JOB |

Energies

Energy Value Units
SCF Done: -1241.83541002 Eh
Zero-point correction 0.424005 Eh
Thermal correction to Energy 0.451364 Eh
Thermal correction to Enthalpy 0.452308 Eh
Thermal correction to Gibbs Free Energy 0.362469 Eh
Sum of electronic and zero-point Energies -1241.411405 Eh
Sum of electronic and thermal Energies -1241.384046 Eh
Sum of electronic and thermal Enthalpies -1241.383102 Eh
Sum of electronic and thermal Free Energies -1241.472941 Eh

Spin

S^2

S**2 before annihilation = 0.7916

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.0851 -2.5063 1.3686 12.4179

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.9590 -169.8349 -147.5456 31.2505 -3.8200 -0.6738

JOB |

Energies

Energy Value Units
SCF Done: -1242.86611792 Eh

Energy Value Units
HF -1242.8661179 Eh

Spin

S^2

S**2 before annihilation = 0.7883

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1905 -2.4717 1.4480 12.5226

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.3509 -171.1651 -148.2501 32.0906 -3.8768 -0.8066

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