GENERAL INFO

Title: /8H2O/8h2O-BF3/water CONF58
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495940
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H16BF3O8
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -936.558676250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5179 6.1512 4.8660 7.9887

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2915 -66.3564 -89.7465 11.3592 -7.9557 1.2341

JOB |

Energies

Energy Value Units
SCF Done: -936.558676250 Eh
Zero-point correction 0.210308 Eh
Thermal correction to Energy 0.233741 Eh
Thermal correction to Enthalpy 0.234685 Eh
Thermal correction to Gibbs Free Energy 0.157296 Eh
Sum of electronic and zero-point Energies -936.348368 Eh
Sum of electronic and thermal Energies -936.324936 Eh
Sum of electronic and thermal Enthalpies -936.323991 Eh
Sum of electronic and thermal Free Energies -936.401380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5179 6.1512 4.8660 7.9887

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2915 -66.3564 -89.7465 11.3592 -7.9557 1.2341

JOB |

Energies

Energy Value Units
SCF Done: -936.558676250 Eh

Energy Value Units
HF -936.5586763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5179 6.1512 4.8660 7.9887

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2915 -66.3564 -89.7465 11.3592 -7.9557 1.2341

JOB |

Energies

Energy Value Units
SCF Done: -936.558676250 Eh

Energy Value Units
HF -936.5586763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5179 6.1512 4.8660 7.9887

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2915 -66.3564 -89.7465 11.3592 -7.9557 1.2341

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -936.602657736 Eh

Energy Value Units
HF -936.6026577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3259 6.1107 4.8335 7.9032

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7060 -65.8647 -88.5128 11.3994 -7.5234 1.0596

Report data Creative Commons License
This HTML file Creative Commons License