GENERAL INFO

Title: /84 84_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475817
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H17BN4
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: -520.328373586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0442 -0.0003 1.0802 6.1400

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5724 -70.3735 -79.9934 -0.0014 -0.2415 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -520.328373586 Eh
Zero-point correction 0.254934 Eh
Thermal correction to Energy 0.268381 Eh
Thermal correction to Enthalpy 0.269325 Eh
Thermal correction to Gibbs Free Energy 0.214818 Eh
Sum of electronic and zero-point Energies -520.073439 Eh
Sum of electronic and thermal Energies -520.059993 Eh
Sum of electronic and thermal Enthalpies -520.059049 Eh
Sum of electronic and thermal Free Energies -520.113555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0442 -0.0003 1.0802 6.1400

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5724 -70.3735 -79.9934 -0.0014 -0.2415 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -520.892716745 Eh

Energy Value Units
HF -520.8927167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0276 -0.0003 1.0037 6.1106

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4875 -71.1252 -80.7909 -0.0013 -0.2304 0.0021

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