GENERAL INFO

Title: /103 103_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476238
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C27H33BF6N2
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: -1780.40355796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7778 9.6039 2.1574 10.5433

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.5293 -196.2757 -202.3502 -12.2687 -6.6624 -3.0857

JOB |

Energies

Energy Value Units
SCF Done: -1780.40355796 Eh
Zero-point correction 0.566151 Eh
Thermal correction to Energy 0.601114 Eh
Thermal correction to Enthalpy 0.602058 Eh
Thermal correction to Gibbs Free Energy 0.497856 Eh
Sum of electronic and zero-point Energies -1779.837407 Eh
Sum of electronic and thermal Energies -1779.802444 Eh
Sum of electronic and thermal Enthalpies -1779.801500 Eh
Sum of electronic and thermal Free Energies -1779.905701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7778 9.6039 2.1574 10.5433

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.5293 -196.2757 -202.3502 -12.2686 -6.6623 -3.0857

JOB |

Energies

Energy Value Units
SCF Done: -1782.38053737 Eh

Energy Value Units
HF -1782.3805374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7180 9.5455 2.0784 10.4527

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.7081 -197.9774 -203.4733 -12.1936 -6.5269 -2.9859

Report data Creative Commons License
This HTML file Creative Commons License