GENERAL INFO

Title: /10 10_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474078
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H9B2N3
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: -485.603539063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9479 0.0000 -1.2695 6.0819

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1332 -68.7607 -73.0282 0.0000 0.3868 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -485.603539063 Eh
Zero-point correction 0.161807 Eh
Thermal correction to Energy 0.171568 Eh
Thermal correction to Enthalpy 0.172512 Eh
Thermal correction to Gibbs Free Energy 0.126047 Eh
Sum of electronic and zero-point Energies -485.441732 Eh
Sum of electronic and thermal Energies -485.431971 Eh
Sum of electronic and thermal Enthalpies -485.431027 Eh
Sum of electronic and thermal Free Energies -485.477492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9479 0.0000 -1.2695 6.0819

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1332 -68.7607 -73.0282 0.0000 0.3868 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -486.124583683 Eh

Energy Value Units
HF -486.1245837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8388 0.0000 -1.2825 5.9780

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6292 -68.9011 -73.6848 0.0000 0.2988 -0.0000

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