GENERAL INFO

Title: /NEUTRAL 2a2dan-H
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/926
Program: Gaussian 16 ES64L-G16RevA.03
Author: Maza Quiroga, Ricardo José
Formula: C21H18B2N4
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: -1079.70545588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -1.9941 0.0004 1.9941

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8371 -136.4826 -155.3768 0.0029 -6.8456 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1079.70545588 Eh
Zero-point correction 0.364718 Eh
Thermal correction to Energy 0.383517 Eh
Thermal correction to Enthalpy 0.384461 Eh
Thermal correction to Gibbs Free Energy 0.317831 Eh
Sum of electronic and zero-point Energies -1079.340738 Eh
Sum of electronic and thermal Energies -1079.321939 Eh
Sum of electronic and thermal Enthalpies -1079.320994 Eh
Sum of electronic and thermal Free Energies -1079.387625 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -1.9941 0.0004 1.9941

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8372 -136.4826 -155.3768 0.0029 -6.8456 0.0008

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