GENERAL INFO

Title: /19 19_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474298
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C6H6BIN4O
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: -848.581500107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2216 4.7186 0.0002 9.4794

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1756 -95.7464 -87.3459 15.2502 0.0007 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -848.581500107 Eh
Zero-point correction 0.134254 Eh
Thermal correction to Energy 0.145533 Eh
Thermal correction to Enthalpy 0.146477 Eh
Thermal correction to Gibbs Free Energy 0.094013 Eh
Sum of electronic and zero-point Energies -848.447247 Eh
Sum of electronic and thermal Energies -848.435967 Eh
Sum of electronic and thermal Enthalpies -848.435023 Eh
Sum of electronic and thermal Free Energies -848.487487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2216 4.7186 0.0002 9.4794

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1756 -95.7464 -87.3459 15.2502 0.0007 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -849.195061269 Eh

Energy Value Units
HF -849.1950613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1447 4.6602 0.0003 9.3837

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2512 -96.8063 -87.6971 15.5576 0.0007 -0.0015

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