GENERAL INFO

Title: /52 52_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475079
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H10BIN2
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -742.569373574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8963 -5.7974 0.0021 8.2690

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2658 -97.2102 -81.2967 7.2399 -0.0179 0.0467

JOB |

Energies

Energy Value Units
SCF Done: -742.569373574 Eh
Zero-point correction 0.175338 Eh
Thermal correction to Energy 0.185739 Eh
Thermal correction to Enthalpy 0.186683 Eh
Thermal correction to Gibbs Free Energy 0.137021 Eh
Sum of electronic and zero-point Energies -742.394036 Eh
Sum of electronic and thermal Energies -742.383635 Eh
Sum of electronic and thermal Enthalpies -742.382691 Eh
Sum of electronic and thermal Free Energies -742.432353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8963 -5.7974 0.0021 8.2690

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2658 -97.2102 -81.2967 7.2399 -0.0179 0.0467

JOB |

Energies

Energy Value Units
SCF Done: -743.054450020 Eh

Energy Value Units
HF -743.05445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6260 -5.8015 0.0019 8.0814

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6019 -98.7032 -81.8790 7.2802 -0.0177 0.0469

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