GENERAL INFO

Title: /3 3_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474545
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H13BIN6O
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: -1190.49718416 Eh

Spin

S^2

S**2 before annihilation = 0.7543

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8944 5.7536 -4.7701 12.3998

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5378 -154.2132 -133.6403 -0.1021 12.0097 -13.4824

JOB |

Energies

Energy Value Units
SCF Done: -1190.49718416 Eh
Zero-point correction 0.249620 Eh
Thermal correction to Energy 0.272564 Eh
Thermal correction to Enthalpy 0.273508 Eh
Thermal correction to Gibbs Free Energy 0.192435 Eh
Sum of electronic and zero-point Energies -1190.247564 Eh
Sum of electronic and thermal Energies -1190.224620 Eh
Sum of electronic and thermal Enthalpies -1190.223676 Eh
Sum of electronic and thermal Free Energies -1190.304749 Eh

Spin

S^2

S**2 before annihilation = 0.7543

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8944 5.7536 -4.7701 12.3998

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5378 -154.2132 -133.6403 -0.1021 12.0097 -13.4824

JOB |

Energies

Energy Value Units
SCF Done: -1191.48382842 Eh

Energy Value Units
HF -1191.4838284 Eh

Spin

S^2

S**2 before annihilation = 0.7545

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0693 5.7323 -4.6510 12.4852

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1807 -155.9812 -134.7030 0.0200 12.2966 -13.6074

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