GENERAL INFO

Title: /5H2O/5H2O-BF3/gas CONF3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495540
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: -707.070968957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1897 -3.6830 -0.4813 3.7192

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1905 -59.1526 -52.9174 7.4801 -2.6482 4.3789

JOB |

Energies

Energy Value Units
SCF Done: -707.070968957 Eh
Zero-point correction 0.140233 Eh
Thermal correction to Energy 0.155480 Eh
Thermal correction to Enthalpy 0.156424 Eh
Thermal correction to Gibbs Free Energy 0.098616 Eh
Sum of electronic and zero-point Energies -706.930736 Eh
Sum of electronic and thermal Energies -706.915489 Eh
Sum of electronic and thermal Enthalpies -706.914545 Eh
Sum of electronic and thermal Free Energies -706.972353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1897 -3.6830 -0.4813 3.7192

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1905 -59.1526 -52.9174 7.4801 -2.6482 4.3789

JOB |

Energies

Energy Value Units
SCF Done: -707.070968957 Eh

Energy Value Units
HF -707.070969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1897 -3.6830 -0.4813 3.7192

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1905 -59.1526 -52.9174 7.4801 -2.6482 4.3789

JOB |

Energies

Energy Value Units
SCF Done: -707.070968957 Eh

Energy Value Units
HF -707.070969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1897 -3.6830 -0.4813 3.7192

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1905 -59.1526 -52.9174 7.4801 -2.6482 4.3789

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -707.110570953 Eh

Energy Value Units
HF -707.110571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1392 -3.6759 -0.5625 3.7213

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6716 -58.4762 -52.4680 7.1565 -2.5745 4.2163

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