GENERAL INFO

Title: /107 107_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476334
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C24H32BIN3O
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: -1494.71353752 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0148 -5.6517 1.4493 5.8346

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.0037 -199.2470 -206.1034 0.8528 0.8635 11.0771

JOB |

Energies

Energy Value Units
SCF Done: -1494.71353752 Eh
Zero-point correction 0.522823 Eh
Thermal correction to Energy 0.554120 Eh
Thermal correction to Enthalpy 0.555065 Eh
Thermal correction to Gibbs Free Energy 0.456266 Eh
Sum of electronic and zero-point Energies -1494.190715 Eh
Sum of electronic and thermal Energies -1494.159417 Eh
Sum of electronic and thermal Enthalpies -1494.158473 Eh
Sum of electronic and thermal Free Energies -1494.257272 Eh

Spin

S^2

S**2 before annihilation = 0.7547

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0148 -5.6517 1.4494 5.8346

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.0038 -199.2471 -206.1034 0.8527 0.8635 11.0771

JOB |

Energies

Energy Value Units
SCF Done: -1495.99802323 Eh

Energy Value Units
HF -1495.9980232 Eh

Spin

S^2

S**2 before annihilation = 0.7549

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0027 -5.5901 1.4349 5.7713

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.8918 -200.5642 -206.6008 1.2307 0.6770 11.1425

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