GENERAL INFO

Title: /7H2O/7H2O-BF3/water CONF153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496376
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: -860.071181764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9139 2.4357 3.4116 4.6081

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0245 -83.2669 -60.0657 3.6606 -0.7016 -2.1769

JOB |

Energies

Energy Value Units
SCF Done: -860.071181764 Eh
Zero-point correction 0.184313 Eh
Thermal correction to Energy 0.205887 Eh
Thermal correction to Enthalpy 0.206831 Eh
Thermal correction to Gibbs Free Energy 0.132045 Eh
Sum of electronic and zero-point Energies -859.886869 Eh
Sum of electronic and thermal Energies -859.865295 Eh
Sum of electronic and thermal Enthalpies -859.864350 Eh
Sum of electronic and thermal Free Energies -859.939137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9139 2.4357 3.4116 4.6081

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0245 -83.2669 -60.0657 3.6606 -0.7016 -2.1769

JOB |

Energies

Energy Value Units
SCF Done: -860.071181764 Eh

Energy Value Units
HF -860.0711818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9139 2.4357 3.4116 4.6081

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0245 -83.2669 -60.0657 3.6606 -0.7016 -2.1769

JOB |

Energies

Energy Value Units
SCF Done: -860.071181764 Eh

Energy Value Units
HF -860.0711818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9139 2.4357 3.4116 4.6081

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0245 -83.2669 -60.0657 3.6606 -0.7016 -2.1769

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -860.111750327 Eh

Energy Value Units
HF -860.1117503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9500 2.6737 3.3600 4.7160

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5814 -81.8230 -59.8325 3.6405 -0.6098 -2.0959

Report data Creative Commons License
This HTML file Creative Commons License