GENERAL INFO

Title: /5H2O/5H2O-BF3/water CONF1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495468
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H10BF3O5
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: -707.107635277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1881 1.0485 -0.1784 1.0801

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.1947 -78.0221 -50.7963 0.5217 -1.0833 3.8713

JOB |

Energies

Energy Value Units
SCF Done: -707.107635277 Eh
Zero-point correction 0.135572 Eh
Thermal correction to Energy 0.151612 Eh
Thermal correction to Enthalpy 0.152556 Eh
Thermal correction to Gibbs Free Energy 0.092320 Eh
Sum of electronic and zero-point Energies -706.972063 Eh
Sum of electronic and thermal Energies -706.956024 Eh
Sum of electronic and thermal Enthalpies -706.955080 Eh
Sum of electronic and thermal Free Energies -707.015315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1881 1.0485 -0.1784 1.0801

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.1947 -78.0221 -50.7963 0.5217 -1.0833 3.8713

JOB |

Energies

Energy Value Units
SCF Done: -707.107635277 Eh

Energy Value Units
HF -707.1076353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1881 1.0485 -0.1784 1.0801

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.1947 -78.0221 -50.7963 0.5217 -1.0833 3.8713

JOB |

Energies

Energy Value Units
SCF Done: -707.107635277 Eh

Energy Value Units
HF -707.1076353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1881 1.0485 -0.1784 1.0801

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.1947 -78.0221 -50.7963 0.5217 -1.0833 3.8713

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -707.143934344 Eh

Energy Value Units
HF -707.1439343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1930 1.3323 -0.3270 1.3853

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.5681 -76.7766 -50.4172 0.5080 -1.0365 3.7418

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