GENERAL INFO

Title: /7H2O/7H2O-BF3/gas CONF26
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496542
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: -860.032038015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8929 -1.1932 0.8900 1.7359

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4365 -76.1045 -58.9517 4.0523 8.1488 -12.3473

JOB |

Energies

Energy Value Units
SCF Done: -860.032038016 Eh
Zero-point correction 0.190751 Eh
Thermal correction to Energy 0.210546 Eh
Thermal correction to Enthalpy 0.211490 Eh
Thermal correction to Gibbs Free Energy 0.142858 Eh
Sum of electronic and zero-point Energies -859.841287 Eh
Sum of electronic and thermal Energies -859.821492 Eh
Sum of electronic and thermal Enthalpies -859.820548 Eh
Sum of electronic and thermal Free Energies -859.889180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8929 -1.1932 0.8900 1.7359

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4365 -76.1045 -58.9517 4.0523 8.1488 -12.3473

JOB |

Energies

Energy Value Units
SCF Done: -860.032038016 Eh

Energy Value Units
HF -860.032038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8929 -1.1932 0.8900 1.7359

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4365 -76.1045 -58.9517 4.0523 8.1488 -12.3473

JOB |

Energies

Energy Value Units
SCF Done: -860.032038016 Eh

Energy Value Units
HF -860.032038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8929 -1.1932 0.8900 1.7359

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4365 -76.1045 -58.9517 4.0523 8.1488 -12.3473

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -860.076505007 Eh

Energy Value Units
HF -860.076505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7469 -1.4449 0.7216 1.7794

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6856 -74.9435 -58.6877 3.8534 7.6463 -11.7862

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