GENERAL INFO

Title: /7H2O/7H2O-BF3/water CONF66
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496458
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: -860.072888568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4886 1.1242 -1.6897 2.5169

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3553 -78.3154 -61.3108 3.7961 -8.6760 -8.4873

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Energies

Energy Value Units
SCF Done: -860.072888568 Eh
Zero-point correction 0.185034 Eh
Thermal correction to Energy 0.206067 Eh
Thermal correction to Enthalpy 0.207011 Eh
Thermal correction to Gibbs Free Energy 0.134824 Eh
Sum of electronic and zero-point Energies -859.887855 Eh
Sum of electronic and thermal Energies -859.866822 Eh
Sum of electronic and thermal Enthalpies -859.865878 Eh
Sum of electronic and thermal Free Energies -859.938065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4886 1.1242 -1.6897 2.5169

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3553 -78.3154 -61.3108 3.7961 -8.6760 -8.4873

JOB |

Energies

Energy Value Units
SCF Done: -860.072888568 Eh

Energy Value Units
HF -860.0728886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4886 1.1242 -1.6897 2.5169

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3553 -78.3154 -61.3108 3.7961 -8.6760 -8.4873

JOB |

Energies

Energy Value Units
SCF Done: -860.072888568 Eh

Energy Value Units
HF -860.0728886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4886 1.1242 -1.6897 2.5169

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3553 -78.3154 -61.3108 3.7961 -8.6760 -8.4873

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -860.113719321 Eh

Energy Value Units
HF -860.1137193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5741 1.4820 -1.5439 2.6566

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2570 -77.0886 -60.9283 3.7152 -8.2108 -8.2142

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