GENERAL INFO

Title: /12 12_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474154
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H15BIN6
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: -1154.65862412 Eh

Spin

S^2

S**2 before annihilation = 0.7775

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9082 -4.5067 -1.2901 12.7976

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.6742 -125.1548 -148.8793 12.7991 0.9858 2.4649

JOB |

Energies

Energy Value Units
SCF Done: -1154.65862412 Eh
Zero-point correction 0.277535 Eh
Thermal correction to Energy 0.299488 Eh
Thermal correction to Enthalpy 0.300433 Eh
Thermal correction to Gibbs Free Energy 0.221200 Eh
Sum of electronic and zero-point Energies -1154.381089 Eh
Sum of electronic and thermal Energies -1154.359136 Eh
Sum of electronic and thermal Enthalpies -1154.358192 Eh
Sum of electronic and thermal Free Energies -1154.437424 Eh

Spin

S^2

S**2 before annihilation = 0.7775

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9082 -4.5067 -1.2901 12.7976

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.6742 -125.1548 -148.8793 12.7991 0.9858 2.4649

JOB |

Energies

Energy Value Units
SCF Done: -1155.60185271 Eh

Energy Value Units
HF -1155.6018527 Eh

Spin

S^2

S**2 before annihilation = 0.7765

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0087 -4.4861 -1.3347 12.8886

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.6109 -125.9944 -150.5007 12.2128 0.9479 2.6433

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