GENERAL INFO

Title: /19 19_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474308
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H15BIN4O
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: -1006.23465954 Eh

Spin

S^2

S**2 before annihilation = 0.7543

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9331 2.0604 -5.0906 8.8446

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8862 -124.9589 -110.9585 5.1452 2.3314 -12.5111

JOB |

Energies

Energy Value Units
SCF Done: -1006.23465954 Eh
Zero-point correction 0.252481 Eh
Thermal correction to Energy 0.271628 Eh
Thermal correction to Enthalpy 0.272573 Eh
Thermal correction to Gibbs Free Energy 0.200990 Eh
Sum of electronic and zero-point Energies -1005.982178 Eh
Sum of electronic and thermal Energies -1005.963031 Eh
Sum of electronic and thermal Enthalpies -1005.962087 Eh
Sum of electronic and thermal Free Energies -1006.033670 Eh

Spin

S^2

S**2 before annihilation = 0.7543

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9331 2.0604 -5.0906 8.8446

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8862 -124.9589 -110.9585 5.1452 2.3314 -12.5111

JOB |

Energies

Energy Value Units
SCF Done: -1007.01600624 Eh

Energy Value Units
HF -1007.0160062 Eh

Spin

S^2

S**2 before annihilation = 0.7546

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0136 2.0035 -4.9808 8.8325

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8335 -126.2062 -111.9740 5.7224 2.2107 -12.8926

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