GENERAL INFO

Title: /12 12_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474145
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H6BIN6
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: -996.969001971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9881 6.4466 0.0027 11.8879

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4166 -111.1668 -121.1733 20.3017 0.0147 -0.0025

JOB |

Energies

Energy Value Units
SCF Done: -996.969001971 Eh
Zero-point correction 0.155806 Eh
Thermal correction to Energy 0.170931 Eh
Thermal correction to Enthalpy 0.171876 Eh
Thermal correction to Gibbs Free Energy 0.109885 Eh
Sum of electronic and zero-point Energies -996.813196 Eh
Sum of electronic and thermal Energies -996.798071 Eh
Sum of electronic and thermal Enthalpies -996.797126 Eh
Sum of electronic and thermal Free Energies -996.859117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9881 6.4466 0.0027 11.8879

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4166 -111.1668 -121.1733 20.3017 0.0147 -0.0025

JOB |

Energies

Energy Value Units
SCF Done: -997.741852509 Eh

Energy Value Units
HF -997.7418525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9441 6.3969 0.0026 11.8239

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3641 -112.0760 -122.3180 20.4617 0.0145 -0.0024

Report data Creative Commons License
This HTML file Creative Commons License