GENERAL INFO

Title: /7H2O/7H2O-BF3/gas CONF36
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496560
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H14BF3O7
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: -860.031221291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0721 -0.2012 1.1644 5.2080

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3284 -71.3316 -72.0221 -9.3845 3.5924 0.6526

JOB |

Energies

Energy Value Units
SCF Done: -860.031221291 Eh
Zero-point correction 0.190498 Eh
Thermal correction to Energy 0.210412 Eh
Thermal correction to Enthalpy 0.211356 Eh
Thermal correction to Gibbs Free Energy 0.142456 Eh
Sum of electronic and zero-point Energies -859.840724 Eh
Sum of electronic and thermal Energies -859.820810 Eh
Sum of electronic and thermal Enthalpies -859.819865 Eh
Sum of electronic and thermal Free Energies -859.888765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0721 -0.2011 1.1644 5.2080

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3284 -71.3316 -72.0221 -9.3845 3.5924 0.6526

JOB |

Energies

Energy Value Units
SCF Done: -860.031221291 Eh

Energy Value Units
HF -860.0312213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0721 -0.2012 1.1644 5.2080

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3284 -71.3315 -72.0221 -9.3845 3.5924 0.6526

JOB |

Energies

Energy Value Units
SCF Done: -860.031221291 Eh

Energy Value Units
HF -860.0312213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0721 -0.2012 1.1644 5.2080

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3284 -71.3315 -72.0221 -9.3845 3.5924 0.6526

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -860.075214011 Eh

Energy Value Units
HF -860.075214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0312 -0.3123 1.1689 5.1746

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7504 -70.1760 -71.0521 -9.0231 3.5256 0.6088

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