GENERAL INFO

Title: /115 115_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476509
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: -1414.10807645 Eh

Spin

S^2

S**2 before annihilation = 0.7593

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6433 -2.5908 5.7426 6.8320

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9671 -168.5151 -180.8946 -3.8807 -4.3861 3.6518

JOB |

Energies

Energy Value Units
SCF Done: -1414.10807645 Eh
Zero-point correction 0.450541 Eh
Thermal correction to Energy 0.479514 Eh
Thermal correction to Enthalpy 0.480458 Eh
Thermal correction to Gibbs Free Energy 0.385974 Eh
Sum of electronic and zero-point Energies -1413.657536 Eh
Sum of electronic and thermal Energies -1413.628563 Eh
Sum of electronic and thermal Enthalpies -1413.627618 Eh
Sum of electronic and thermal Free Energies -1413.722102 Eh

Spin

S^2

S**2 before annihilation = 0.7593

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6433 -2.5908 5.7426 6.8321

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9671 -168.5151 -180.8946 -3.8807 -4.3861 3.6518

JOB |

Energies

Energy Value Units
SCF Done: -1415.33338643 Eh

Energy Value Units
HF -1415.3333864 Eh

Spin

S^2

S**2 before annihilation = 0.7599

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6456 -2.5741 5.6045 6.7108

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8716 -169.4908 -181.9081 -3.9440 -5.4179 4.0376

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