GENERAL INFO

Title: /18 18_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474275
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H11BN4O
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: -858.346377296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3788 0.0002 -2.1020 5.7750

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7124 -93.2296 -119.1433 -0.0004 -2.5340 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -858.346377296 Eh
Zero-point correction 0.238450 Eh
Thermal correction to Energy 0.252655 Eh
Thermal correction to Enthalpy 0.253600 Eh
Thermal correction to Gibbs Free Energy 0.197026 Eh
Sum of electronic and zero-point Energies -858.107928 Eh
Sum of electronic and thermal Energies -858.093722 Eh
Sum of electronic and thermal Enthalpies -858.092778 Eh
Sum of electronic and thermal Free Energies -858.149351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3788 0.0002 -2.1020 5.7750

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7124 -93.2296 -119.1433 -0.0004 -2.5340 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -859.263520059 Eh

Energy Value Units
HF -859.2635201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4335 0.0002 -2.0432 5.8050

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6220 -92.9261 -119.8884 -0.0005 -2.5146 0.0001

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