GENERAL INFO

Title: /9H2O/7H2O-OH-H3O-BF3/gas CONF101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497612
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H18BF3O9
Calculation type: Geometry optimization Minimum
Method(s): B3LYP - Grimme-D3(BJ)
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: -1012.99453914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2723 -0.9924 0.0588 1.6146

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1817 -80.0012 -80.0837 11.4387 19.6022 4.1581

JOB |

Energies

Energy Value Units
SCF Done: -1012.99453914 Eh
Zero-point correction 0.242847 Eh
Thermal correction to Energy 0.267196 Eh
Thermal correction to Enthalpy 0.268140 Eh
Thermal correction to Gibbs Free Energy 0.190111 Eh
Sum of electronic and zero-point Energies -1012.751692 Eh
Sum of electronic and thermal Energies -1012.727343 Eh
Sum of electronic and thermal Enthalpies -1012.726399 Eh
Sum of electronic and thermal Free Energies -1012.804429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2723 -0.9924 0.0588 1.6146

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1817 -80.0012 -80.0837 11.4387 19.6022 4.1581

JOB |

Energies

Energy Value Units
SCF Done: -1012.99453914 Eh

Energy Value Units
HF -1012.9945391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2723 -0.9924 0.0588 1.6146

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1817 -80.0012 -80.0837 11.4387 19.6022 4.1581

JOB |

Energies

Energy Value Units
SCF Done: -1012.99453914 Eh

Energy Value Units
HF -1012.9945391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2723 -0.9924 0.0588 1.6146

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1817 -80.0012 -80.0837 11.4387 19.6022 4.1581

JOB |

Energies

Energy Value Units
SCF Done: -1013.04456386 Eh

Energy Value Units
HF -1013.0445639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8861 -0.7156 0.2225 1.1604

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0425 -79.1098 -79.2740 10.9742 18.6961 3.8815

Report data Creative Commons License
This HTML file Creative Commons License