GENERAL INFO

Title: /7H2O/7H2O-BF3/gas CONF124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496478
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: -860.029163755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4112 1.3549 1.8462 2.3266

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1622 -66.4440 -66.0140 -1.9565 -0.9922 -0.7318

JOB |

Energies

Energy Value Units
SCF Done: -860.029163755 Eh
Zero-point correction 0.189072 Eh
Thermal correction to Energy 0.209580 Eh
Thermal correction to Enthalpy 0.210524 Eh
Thermal correction to Gibbs Free Energy 0.138962 Eh
Sum of electronic and zero-point Energies -859.840092 Eh
Sum of electronic and thermal Energies -859.819584 Eh
Sum of electronic and thermal Enthalpies -859.818640 Eh
Sum of electronic and thermal Free Energies -859.890202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4112 1.3549 1.8462 2.3266

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1622 -66.4440 -66.0140 -1.9565 -0.9922 -0.7318

JOB |

Energies

Energy Value Units
SCF Done: -860.029163755 Eh

Energy Value Units
HF -860.0291638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4112 1.3549 1.8462 2.3266

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1622 -66.4440 -66.0140 -1.9565 -0.9922 -0.7318

JOB |

Energies

Energy Value Units
SCF Done: -860.029163755 Eh

Energy Value Units
HF -860.0291638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4112 1.3549 1.8462 2.3266

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1622 -66.4440 -66.0140 -1.9565 -0.9922 -0.7318

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -860.073799604 Eh

Energy Value Units
HF -860.0737996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4808 1.5783 1.7830 2.4292

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7100 -65.6387 -65.5160 -1.8401 -1.0262 -0.6951

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