GENERAL INFO

Title: /5H2O/5H2O-BF3/gas CONF34
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495546
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

JOB |

Energies

Energy Value Units
SCF Done: -707.067590806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7299 2.5441 1.0026 2.8302

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4276 -41.2362 -59.0932 9.5208 0.3487 -6.2504

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Energies

Energy Value Units
SCF Done: -707.067590806 Eh
Zero-point correction 0.137650 Eh
Thermal correction to Energy 0.153922 Eh
Thermal correction to Enthalpy 0.154867 Eh
Thermal correction to Gibbs Free Energy 0.093699 Eh
Sum of electronic and zero-point Energies -706.929941 Eh
Sum of electronic and thermal Energies -706.913668 Eh
Sum of electronic and thermal Enthalpies -706.912724 Eh
Sum of electronic and thermal Free Energies -706.973891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7299 2.5441 1.0026 2.8302

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4276 -41.2362 -59.0932 9.5208 0.3487 -6.2504

JOB |

Energies

Energy Value Units
SCF Done: -707.067590806 Eh

Energy Value Units
HF -707.0675908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7299 2.5441 1.0026 2.8302

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4276 -41.2362 -59.0932 9.5208 0.3487 -6.2504

JOB |

Energies

Energy Value Units
SCF Done: -707.067590806 Eh

Energy Value Units
HF -707.0675908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7299 2.5441 1.0026 2.8302

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4276 -41.2362 -59.0932 9.5208 0.3487 -6.2504

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -707.107380385 Eh

Energy Value Units
HF -707.1073804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6018 2.4698 1.1207 2.7781

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8357 -41.5018 -58.2585 8.9934 0.4396 -5.8236

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