GENERAL INFO

Title: /7H2O/7H2O-BF3/water CONF159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496380
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: -860.071383523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9228 1.8366 2.3954 3.5789

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0470 -60.4971 -70.3445 -1.9090 -5.3123 -15.8074

JOB |

Energies

Energy Value Units
SCF Done: -860.071383523 Eh
Zero-point correction 0.183421 Eh
Thermal correction to Energy 0.205453 Eh
Thermal correction to Enthalpy 0.206398 Eh
Thermal correction to Gibbs Free Energy 0.129195 Eh
Sum of electronic and zero-point Energies -859.887963 Eh
Sum of electronic and thermal Energies -859.865930 Eh
Sum of electronic and thermal Enthalpies -859.864986 Eh
Sum of electronic and thermal Free Energies -859.942188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9228 1.8366 2.3954 3.5789

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0470 -60.4971 -70.3445 -1.9090 -5.3123 -15.8074

JOB |

Energies

Energy Value Units
SCF Done: -860.071383523 Eh

Energy Value Units
HF -860.0713835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9228 1.8366 2.3954 3.5789

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0470 -60.4971 -70.3445 -1.9090 -5.3123 -15.8074

JOB |

Energies

Energy Value Units
SCF Done: -860.071383523 Eh

Energy Value Units
HF -860.0713835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9228 1.8366 2.3954 3.5789

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0470 -60.4971 -70.3445 -1.9090 -5.3123 -15.8074

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -860.111899829 Eh

Energy Value Units
HF -860.1118998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0075 2.0741 2.6267 3.9028

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4694 -59.7770 -69.7437 -1.7162 -4.9945 -15.3430

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