GENERAL INFO

Title: /7H2O/7H2O-BF3/gas CONF19
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496528
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: -860.032290257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5507 1.0348 -0.7483 2.8525

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3178 -72.0351 -59.8354 -5.1074 -1.3726 -10.4383

JOB |

Energies

Energy Value Units
SCF Done: -860.032290257 Eh
Zero-point correction 0.191005 Eh
Thermal correction to Energy 0.210428 Eh
Thermal correction to Enthalpy 0.211372 Eh
Thermal correction to Gibbs Free Energy 0.143471 Eh
Sum of electronic and zero-point Energies -859.841285 Eh
Sum of electronic and thermal Energies -859.821862 Eh
Sum of electronic and thermal Enthalpies -859.820918 Eh
Sum of electronic and thermal Free Energies -859.888819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5507 1.0348 -0.7483 2.8525

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3178 -72.0351 -59.8354 -5.1074 -1.3726 -10.4383

JOB |

Energies

Energy Value Units
SCF Done: -860.032290257 Eh

Energy Value Units
HF -860.0322903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5507 1.0348 -0.7483 2.8525

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3178 -72.0351 -59.8354 -5.1074 -1.3726 -10.4383

JOB |

Energies

Energy Value Units
SCF Done: -860.032290257 Eh

Energy Value Units
HF -860.0322903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5507 1.0348 -0.7483 2.8525

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3178 -72.0351 -59.8354 -5.1074 -1.3726 -10.4383

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -860.076710688 Eh

Energy Value Units
HF -860.0767107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6105 1.2024 -0.5886 2.9337

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6136 -70.9295 -59.4789 -5.0246 -1.4647 -9.8760

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