GENERAL INFO

Title: /8H2O/8h2O-BF3/gas CONF65
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495804
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H16BF3O8
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: -936.510813426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2736 5.3438 4.9934 8.0129

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3122 -67.9491 -70.4158 -9.0337 -2.4714 -1.9530

JOB |

Energies

Energy Value Units
SCF Done: -936.510813426 Eh
Zero-point correction 0.215891 Eh
Thermal correction to Energy 0.238814 Eh
Thermal correction to Enthalpy 0.239758 Eh
Thermal correction to Gibbs Free Energy 0.164237 Eh
Sum of electronic and zero-point Energies -936.294923 Eh
Sum of electronic and thermal Energies -936.272000 Eh
Sum of electronic and thermal Enthalpies -936.271055 Eh
Sum of electronic and thermal Free Energies -936.346577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2736 5.3438 4.9934 8.0129

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3122 -67.9491 -70.4158 -9.0337 -2.4714 -1.9530

JOB |

Energies

Energy Value Units
SCF Done: -936.510813426 Eh

Energy Value Units
HF -936.5108134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2736 5.3438 4.9934 8.0129

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3122 -67.9491 -70.4158 -9.0337 -2.4714 -1.9530

JOB |

Energies

Energy Value Units
SCF Done: -936.510813426 Eh

Energy Value Units
HF -936.5108134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2736 5.3438 4.9934 8.0129

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3122 -67.9491 -70.4158 -9.0337 -2.4714 -1.9530

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -936.559434856 Eh

Energy Value Units
HF -936.5594349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1189 5.2432 4.6360 7.6623

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9397 -67.7381 -69.8591 -8.3965 -2.3927 -1.7288

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