GENERAL INFO

Title: /54 54_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475129
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H12BBrIN2
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: -3393.73207408 Eh

Spin

S^2

S**2 before annihilation = 0.7627

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2869 1.4351 2.0921 6.7795

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2695 -117.8338 -117.3482 1.5456 -0.3725 9.7594

JOB |

Energies

Energy Value Units
SCF Done: -3393.73207408 Eh
Zero-point correction 0.204772 Eh
Thermal correction to Energy 0.220958 Eh
Thermal correction to Enthalpy 0.221902 Eh
Thermal correction to Gibbs Free Energy 0.154402 Eh
Sum of electronic and zero-point Energies -3393.527302 Eh
Sum of electronic and thermal Energies -3393.511116 Eh
Sum of electronic and thermal Enthalpies -3393.510172 Eh
Sum of electronic and thermal Free Energies -3393.577672 Eh

Spin

S^2

S**2 before annihilation = 0.7627

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2869 1.4351 2.0921 6.7795

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2695 -117.8338 -117.3482 1.5456 -0.3725 9.7594

JOB |

Energies

Energy Value Units
SCF Done: -3394.61223848 Eh

Energy Value Units
HF -3394.6122385 Eh

Spin

S^2

S**2 before annihilation = 0.7624

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1053 1.4824 2.0622 6.6125

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3587 -118.0205 -118.1476 1.3772 0.0147 9.5785

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