GENERAL INFO

Title: /7H2O/7H2O-BF3/gas CONF5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496574
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: -860.031892171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7969 0.8108 0.9589 1.4872

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3685 -59.7995 -75.7297 -2.4613 2.5587 -2.5845

JOB |

Energies

Energy Value Units
SCF Done: -860.031892171 Eh
Zero-point correction 0.191216 Eh
Thermal correction to Energy 0.210736 Eh
Thermal correction to Enthalpy 0.211680 Eh
Thermal correction to Gibbs Free Energy 0.144253 Eh
Sum of electronic and zero-point Energies -859.840677 Eh
Sum of electronic and thermal Energies -859.821156 Eh
Sum of electronic and thermal Enthalpies -859.820212 Eh
Sum of electronic and thermal Free Energies -859.887639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7969 0.8108 0.9589 1.4872

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3685 -59.7995 -75.7297 -2.4613 2.5587 -2.5845

JOB |

Energies

Energy Value Units
SCF Done: -860.031892171 Eh

Energy Value Units
HF -860.0318922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7969 0.8108 0.9589 1.4872

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3685 -59.7995 -75.7297 -2.4613 2.5587 -2.5845

JOB |

Energies

Energy Value Units
SCF Done: -860.031892171 Eh

Energy Value Units
HF -860.0318922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7969 0.8108 0.9589 1.4872

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3685 -59.7995 -75.7297 -2.4613 2.5587 -2.5845

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -860.076034615 Eh

Energy Value Units
HF -860.0760346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0469 0.8701 0.9878 1.6819

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6228 -59.3628 -74.7190 -1.9707 2.4331 -2.4769

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