GENERAL INFO

Title: /14 14_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474187
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H8BN3O
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: -573.401438289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3678 -0.0001 -1.2074 8.4545

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7873 -70.5986 -77.4407 -0.0001 3.6621 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -573.401438289 Eh
Zero-point correction 0.159428 Eh
Thermal correction to Energy 0.169521 Eh
Thermal correction to Enthalpy 0.170465 Eh
Thermal correction to Gibbs Free Energy 0.122690 Eh
Sum of electronic and zero-point Energies -573.242010 Eh
Sum of electronic and thermal Energies -573.231917 Eh
Sum of electronic and thermal Enthalpies -573.230973 Eh
Sum of electronic and thermal Free Energies -573.278749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3678 -0.0001 -1.2074 8.4545

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7873 -70.5986 -77.4407 -0.0001 3.6621 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -574.026970843 Eh

Energy Value Units
HF -574.0269708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4704 -0.0001 -1.1734 8.5513

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5718 -70.5223 -77.9727 -0.0001 3.8334 0.0006

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