GENERAL INFO

Title: /7H2O/7H2O-BF3/water CONF158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496378
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H14BF3O7
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: -860.070988821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0248 1.8801 1.4731 3.8541

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8145 -79.0583 -68.8018 4.8395 -6.5077 -11.8077

JOB |

Energies

Energy Value Units
SCF Done: -860.070988821 Eh
Zero-point correction 0.184196 Eh
Thermal correction to Energy 0.205806 Eh
Thermal correction to Enthalpy 0.206750 Eh
Thermal correction to Gibbs Free Energy 0.131861 Eh
Sum of electronic and zero-point Energies -859.886792 Eh
Sum of electronic and thermal Energies -859.865183 Eh
Sum of electronic and thermal Enthalpies -859.864239 Eh
Sum of electronic and thermal Free Energies -859.939128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0248 1.8801 1.4731 3.8541

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8145 -79.0583 -68.8018 4.8395 -6.5077 -11.8077

JOB |

Energies

Energy Value Units
SCF Done: -860.070988821 Eh

Energy Value Units
HF -860.0709888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0248 1.8801 1.4731 3.8541

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8145 -79.0583 -68.8018 4.8395 -6.5077 -11.8077

JOB |

Energies

Energy Value Units
SCF Done: -860.070988821 Eh

Energy Value Units
HF -860.0709888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0248 1.8801 1.4731 3.8541

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8145 -79.0583 -68.8018 4.8395 -6.5077 -11.8077

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -860.111548587 Eh

Energy Value Units
HF -860.1115486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0986 2.1634 1.6821 4.1365

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6551 -77.9373 -68.1038 4.4631 -6.3293 -11.4027

Report data Creative Commons License
This HTML file Creative Commons License