GENERAL INFO

Title: /7 7_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475491
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H15BIN4O2
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: -1119.40112121 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8599 7.0037 0.0010 7.9969

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1366 -114.8621 -146.5146 9.4454 0.0056 0.0065

JOB |

Energies

Energy Value Units
SCF Done: -1119.40112121 Eh
Zero-point correction 0.260402 Eh
Thermal correction to Energy 0.281825 Eh
Thermal correction to Enthalpy 0.282769 Eh
Thermal correction to Gibbs Free Energy 0.204141 Eh
Sum of electronic and zero-point Energies -1119.140719 Eh
Sum of electronic and thermal Energies -1119.119297 Eh
Sum of electronic and thermal Enthalpies -1119.118352 Eh
Sum of electronic and thermal Free Energies -1119.196980 Eh

Spin

S^2

S**2 before annihilation = 0.7547

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8599 7.0037 0.0010 7.9969

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1367 -114.8621 -146.5146 9.4454 0.0056 0.0065

JOB |

Energies

Energy Value Units
SCF Done: -1120.31325027 Eh

Energy Value Units
HF -1120.3132503 Eh

Spin

S^2

S**2 before annihilation = 0.7549

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8337 6.8517 0.0009 7.8513

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6150 -116.1223 -148.4737 9.9351 0.0058 0.0067

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