GENERAL INFO

Title: /110 110_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476398
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C30H34BIN3O
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: -1724.31540148 Eh

Spin

S^2

S**2 before annihilation = 0.7586

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5547 2.9214 0.6069 3.3645

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.8895 -236.0646 -226.6692 10.7728 0.9630 3.1725

JOB |

Energies

Energy Value Units
SCF Done: -1724.31540148 Eh
Zero-point correction 0.585158 Eh
Thermal correction to Energy 0.619769 Eh
Thermal correction to Enthalpy 0.620713 Eh
Thermal correction to Gibbs Free Energy 0.512476 Eh
Sum of electronic and zero-point Energies -1723.730243 Eh
Sum of electronic and thermal Energies -1723.695633 Eh
Sum of electronic and thermal Enthalpies -1723.694688 Eh
Sum of electronic and thermal Free Energies -1723.802925 Eh

Spin

S^2

S**2 before annihilation = 0.7586

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5547 2.9213 0.6069 3.3645

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.8895 -236.0646 -226.6691 10.7728 0.9630 3.1725

JOB |

Energies

Energy Value Units
SCF Done: -1725.83786864 Eh

Energy Value Units
HF -1725.8378686 Eh

Spin

S^2

S**2 before annihilation = 0.7591

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5665 2.8626 0.7542 3.3493

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.9722 -237.1480 -227.4071 10.5774 1.3632 3.4991

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