GENERAL INFO

Title: /115 115_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476510
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C18H28BIN3O3
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: -1414.13575462 Eh

Spin

S^2

S**2 before annihilation = 0.7548

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8209 -5.4019 2.8181 6.1479

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5123 -167.5519 -185.5661 -25.9809 -6.4457 4.7810

JOB |

Energies

Energy Value Units
SCF Done: -1414.13575462 Eh
Zero-point correction 0.449391 Eh
Thermal correction to Energy 0.478875 Eh
Thermal correction to Enthalpy 0.479819 Eh
Thermal correction to Gibbs Free Energy 0.386121 Eh
Sum of electronic and zero-point Energies -1413.686363 Eh
Sum of electronic and thermal Energies -1413.656880 Eh
Sum of electronic and thermal Enthalpies -1413.655935 Eh
Sum of electronic and thermal Free Energies -1413.749634 Eh

Spin

S^2

S**2 before annihilation = 0.7548

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8209 -5.4019 2.8181 6.1478

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5123 -167.5520 -185.5661 -25.9809 -6.4457 4.7810

JOB |

Energies

Energy Value Units
SCF Done: -1415.35809388 Eh

Energy Value Units
HF -1415.3580939 Eh

Spin

S^2

S**2 before annihilation = 0.7551

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7857 -5.4953 2.5900 6.1256

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0604 -168.6488 -186.1775 -26.4947 -5.8159 4.5580

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