GENERAL INFO

Title: /7H2O/7H2O-BF3/gas CONF76
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496602
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

JOB |

Energies

Energy Value Units
SCF Done: -860.028331462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3321 1.8218 -1.5444 2.7347

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0031 -68.2096 -66.7143 7.2353 -6.2527 -3.7186

JOB |

Energies

Energy Value Units
SCF Done: -860.028331462 Eh
Zero-point correction 0.190044 Eh
Thermal correction to Energy 0.210168 Eh
Thermal correction to Enthalpy 0.211112 Eh
Thermal correction to Gibbs Free Energy 0.141221 Eh
Sum of electronic and zero-point Energies -859.838288 Eh
Sum of electronic and thermal Energies -859.818163 Eh
Sum of electronic and thermal Enthalpies -859.817219 Eh
Sum of electronic and thermal Free Energies -859.887110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3321 1.8218 -1.5444 2.7347

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0031 -68.2096 -66.7143 7.2353 -6.2527 -3.7186

JOB |

Energies

Energy Value Units
SCF Done: -860.028331462 Eh

Energy Value Units
HF -860.0283315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3321 1.8218 -1.5444 2.7347

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0031 -68.2096 -66.7143 7.2353 -6.2527 -3.7186

JOB |

Energies

Energy Value Units
SCF Done: -860.028331462 Eh

Energy Value Units
HF -860.0283315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3321 1.8218 -1.5444 2.7347

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0031 -68.2096 -66.7143 7.2353 -6.2527 -3.7186

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -860.072986692 Eh

Energy Value Units
HF -860.0729867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2199 2.0574 -1.4326 2.7881

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2883 -67.3685 -66.1751 6.6570 -5.8022 -3.4380

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