GENERAL INFO

Title: /21 21_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477222
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H9BN2O
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: -519.280106686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1395 0.0001 -0.8642 11.1730

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2425 -57.0230 -76.7582 0.0003 8.4500 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -519.280106686 Eh
Zero-point correction 0.165141 Eh
Thermal correction to Energy 0.174271 Eh
Thermal correction to Enthalpy 0.175215 Eh
Thermal correction to Gibbs Free Energy 0.129880 Eh
Sum of electronic and zero-point Energies -519.114966 Eh
Sum of electronic and thermal Energies -519.105836 Eh
Sum of electronic and thermal Enthalpies -519.104891 Eh
Sum of electronic and thermal Free Energies -519.150226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1395 0.0001 -0.8642 11.1730

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2426 -57.0230 -76.7582 0.0003 8.4500 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -519.847221189 Eh

Energy Value Units
HF -519.8472212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2269 0.0000 -0.6748 11.2472

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5759 -57.0565 -77.4397 0.0003 8.8205 -0.0004

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