GENERAL INFO

Title: /7H2O/7H2O-BF3/gas CONF45
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496570
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: -860.029799961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5430 -1.9189 0.6914 4.0881

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2466 -72.6774 -74.1314 -4.1519 -1.1457 -0.7254

JOB |

Energies

Energy Value Units
SCF Done: -860.029799961 Eh
Zero-point correction 0.190589 Eh
Thermal correction to Energy 0.210507 Eh
Thermal correction to Enthalpy 0.211451 Eh
Thermal correction to Gibbs Free Energy 0.141803 Eh
Sum of electronic and zero-point Energies -859.839211 Eh
Sum of electronic and thermal Energies -859.819293 Eh
Sum of electronic and thermal Enthalpies -859.818349 Eh
Sum of electronic and thermal Free Energies -859.887997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5430 -1.9189 0.6914 4.0881

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2466 -72.6774 -74.1314 -4.1519 -1.1457 -0.7254

JOB |

Energies

Energy Value Units
SCF Done: -860.029799961 Eh

Energy Value Units
HF -860.0298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5430 -1.9189 0.6914 4.0881

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2466 -72.6774 -74.1314 -4.1519 -1.1457 -0.7254

JOB |

Energies

Energy Value Units
SCF Done: -860.029799961 Eh

Energy Value Units
HF -860.0298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5430 -1.9189 0.6914 4.0881

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2466 -72.6774 -74.1314 -4.1519 -1.1457 -0.7254

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -860.073874534 Eh

Energy Value Units
HF -860.0738745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5252 -2.0352 0.6418 4.1208

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5460 -71.3460 -73.1892 -4.1997 -1.0511 -0.7194

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