GENERAL INFO

Title: /44 44_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474890
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H9BIN3
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: -796.718988000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0483 3.4227 3.3031 8.5032

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6319 -102.4062 -87.8320 -4.9568 -2.8916 -1.9421

JOB |

Energies

Energy Value Units
SCF Done: -796.718988000 Eh
Zero-point correction 0.170656 Eh
Thermal correction to Energy 0.182026 Eh
Thermal correction to Enthalpy 0.182970 Eh
Thermal correction to Gibbs Free Energy 0.130259 Eh
Sum of electronic and zero-point Energies -796.548332 Eh
Sum of electronic and thermal Energies -796.536962 Eh
Sum of electronic and thermal Enthalpies -796.536018 Eh
Sum of electronic and thermal Free Energies -796.588729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0483 3.4227 3.3031 8.5032

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6319 -102.4062 -87.8320 -4.9568 -2.8916 -1.9421

JOB |

Energies

Energy Value Units
SCF Done: -797.262152053 Eh

Energy Value Units
HF -797.2621521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9539 3.4736 3.1048 8.3704

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7752 -103.4895 -88.4034 -5.3304 -2.7906 -2.2179

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