GENERAL INFO

Title: /110 110_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476399
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: -1724.32702814 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2323 4.3898 2.4275 5.0217

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.6382 -235.3731 -231.4268 1.7293 -2.7137 0.2047

JOB |

Energies

Energy Value Units
SCF Done: -1724.32702814 Eh
Zero-point correction 0.584334 Eh
Thermal correction to Energy 0.619237 Eh
Thermal correction to Enthalpy 0.620181 Eh
Thermal correction to Gibbs Free Energy 0.512755 Eh
Sum of electronic and zero-point Energies -1723.742694 Eh
Sum of electronic and thermal Energies -1723.707791 Eh
Sum of electronic and thermal Enthalpies -1723.706847 Eh
Sum of electronic and thermal Free Energies -1723.814273 Eh

Spin

S^2

S**2 before annihilation = 0.7547

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2323 4.3898 2.4275 5.0217

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.6383 -235.3732 -231.4268 1.7294 -2.7137 0.2047

JOB |

Energies

Energy Value Units
SCF Done: -1725.84742240 Eh

Energy Value Units
HF -1725.8474224 Eh

Spin

S^2

S**2 before annihilation = 0.7549

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2809 4.3645 2.5725 5.0740

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.7449 -236.1956 -232.4954 2.0842 -2.4896 0.2620

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