GENERAL INFO

Title: /5H2O/5H2O-BF3/gas CONF17
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495520
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: -707.068969506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0158 3.3876 2.0752 3.9727

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1308 -42.6728 -63.5771 0.0095 -0.0318 -0.5079

JOB |

Energies

Energy Value Units
SCF Done: -707.068969506 Eh
Zero-point correction 0.138697 Eh
Thermal correction to Energy 0.154779 Eh
Thermal correction to Enthalpy 0.155723 Eh
Thermal correction to Gibbs Free Energy 0.094892 Eh
Sum of electronic and zero-point Energies -706.930272 Eh
Sum of electronic and thermal Energies -706.914191 Eh
Sum of electronic and thermal Enthalpies -706.913247 Eh
Sum of electronic and thermal Free Energies -706.974078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0158 3.3876 2.0752 3.9727

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1308 -42.6728 -63.5771 0.0095 -0.0318 -0.5079

JOB |

Energies

Energy Value Units
SCF Done: -707.068969506 Eh

Energy Value Units
HF -707.0689695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0158 3.3876 2.0752 3.9727

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1308 -42.6728 -63.5771 0.0095 -0.0318 -0.5079

JOB |

Energies

Energy Value Units
SCF Done: -707.068969506 Eh

Energy Value Units
HF -707.0689695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0158 3.3876 2.0752 3.9727

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1308 -42.6728 -63.5771 0.0095 -0.0318 -0.5079

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -707.108781418 Eh

Energy Value Units
HF -707.1087814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0151 3.4157 2.0133 3.9649

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4385 -42.8299 -62.5872 0.0090 -0.0305 -0.6022

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