GENERAL INFO

Title: /68 68_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475458
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C39H62BFIN2
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: -2053.89069943 Eh

Spin

S^2

S**2 before annihilation = 0.7824

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7814 -1.1162 0.5851 1.4829

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.9187 -285.0941 -287.0882 5.6937 -2.4640 -1.8040

JOB |

Energies

Energy Value Units
SCF Done: -2053.89069943 Eh
Zero-point correction 0.943383 Eh
Thermal correction to Energy 0.994277 Eh
Thermal correction to Enthalpy 0.995221 Eh
Thermal correction to Gibbs Free Energy 0.859317 Eh
Sum of electronic and zero-point Energies -2052.947316 Eh
Sum of electronic and thermal Energies -2052.896423 Eh
Sum of electronic and thermal Enthalpies -2052.895479 Eh
Sum of electronic and thermal Free Energies -2053.031382 Eh

Spin

S^2

S**2 before annihilation = 0.7824

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7814 -1.1162 0.5851 1.4829

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.9187 -285.0941 -287.0882 5.6937 -2.4640 -1.8040

JOB |

Energies

Energy Value Units
SCF Done: -2055.76813716 Eh

Energy Value Units
HF -2055.7681372 Eh

Spin

S^2

S**2 before annihilation = 0.7817

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8583 -1.1805 0.6852 1.6124

Quadrupole moment

XX YY ZZ XY XZ YZ
-292.6128 -287.3778 -289.0109 5.7486 -2.6033 -1.9055

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