GENERAL INFO

Title: /5H2O/5H2O-BF3/gas CONF8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495608
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: -707.070766343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0543 3.3633 1.5556 3.7060

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5825 -58.7944 -44.4567 1.0347 1.3331 -2.8707

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Energies

Energy Value Units
SCF Done: -707.070766343 Eh
Zero-point correction 0.138929 Eh
Thermal correction to Energy 0.154769 Eh
Thermal correction to Enthalpy 0.155713 Eh
Thermal correction to Gibbs Free Energy 0.095370 Eh
Sum of electronic and zero-point Energies -706.931838 Eh
Sum of electronic and thermal Energies -706.915998 Eh
Sum of electronic and thermal Enthalpies -706.915053 Eh
Sum of electronic and thermal Free Energies -706.975396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0543 3.3633 1.5556 3.7060

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5825 -58.7944 -44.4567 1.0347 1.3331 -2.8707

JOB |

Energies

Energy Value Units
SCF Done: -707.070766343 Eh

Energy Value Units
HF -707.0707663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0543 3.3633 1.5556 3.7060

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5825 -58.7944 -44.4567 1.0347 1.3331 -2.8707

JOB |

Energies

Energy Value Units
SCF Done: -707.070766343 Eh

Energy Value Units
HF -707.0707663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0543 3.3633 1.5556 3.7060

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5825 -58.7944 -44.4567 1.0347 1.3331 -2.8707

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -707.110567520 Eh

Energy Value Units
HF -707.1105675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0636 3.4002 1.4556 3.6993

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8688 -58.1196 -44.4740 0.9885 1.2950 -2.7969

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