GENERAL INFO

Title: /5H2O/5H2O-BF3/gas CONF7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495606
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: -707.070766337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0527 3.3650 1.5541 3.7069

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5817 -58.7909 -44.4611 1.0313 1.3432 -2.8669

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Energies

Energy Value Units
SCF Done: -707.070766337 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 0.095371 Eh
Sum of electronic and zero-point Energies -706.931837 Eh
Sum of electronic and thermal Energies -706.915997 Eh
Sum of electronic and thermal Enthalpies -706.915053 Eh
Sum of electronic and thermal Free Energies -706.975395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0527 3.3650 1.5541 3.7069

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5817 -58.7909 -44.4611 1.0313 1.3432 -2.8669

JOB |

Energies

Energy Value Units
SCF Done: -707.070766337 Eh

Energy Value Units
HF -707.0707663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0527 3.3650 1.5541 3.7069

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5817 -58.7909 -44.4611 1.0313 1.3432 -2.8669

JOB |

Energies

Energy Value Units
SCF Done: -707.070766337 Eh

Energy Value Units
HF -707.0707663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0527 3.3650 1.5541 3.7069

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5817 -58.7909 -44.4611 1.0313 1.3432 -2.8669

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -707.110567986 Eh

Energy Value Units
HF -707.110568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0621 3.4018 1.4543 3.7002

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8680 -58.1163 -44.4782 0.9855 1.3046 -2.7933

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