GENERAL INFO

Title: /20 20_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474342
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H7BIN3
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: -757.410260164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7147 0.7328 -0.0002 7.7495

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6054 -86.5825 -89.0672 -7.8189 0.0019 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -757.410260164 Eh
Zero-point correction 0.140932 Eh
Thermal correction to Energy 0.150958 Eh
Thermal correction to Enthalpy 0.151902 Eh
Thermal correction to Gibbs Free Energy 0.102789 Eh
Sum of electronic and zero-point Energies -757.269328 Eh
Sum of electronic and thermal Energies -757.259302 Eh
Sum of electronic and thermal Enthalpies -757.258358 Eh
Sum of electronic and thermal Free Energies -757.307472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7147 0.7328 -0.0002 7.7495

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6054 -86.5825 -89.0672 -7.8189 0.0019 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -757.913997039 Eh

Energy Value Units
HF -757.913997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6131 0.9540 -0.0002 7.6726

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8165 -86.7312 -89.5901 -8.5205 0.0020 0.0009

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