GENERAL INFO

Title: /7H2O/7H2O-BF3/gas CONF21
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496534
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: -860.032290608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5231 -1.0526 0.7453 2.8336

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2512 -72.0784 -59.8340 5.0864 1.3198 -10.4581

JOB |

Energies

Energy Value Units
SCF Done: -860.032290608 Eh
Zero-point correction 0.191012 Eh
Thermal correction to Energy 0.210440 Eh
Thermal correction to Enthalpy 0.211384 Eh
Thermal correction to Gibbs Free Energy 0.143471 Eh
Sum of electronic and zero-point Energies -859.841279 Eh
Sum of electronic and thermal Energies -859.821851 Eh
Sum of electronic and thermal Enthalpies -859.820907 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
2.5231 -1.0526 0.7453 2.8336

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2512 -72.0784 -59.8340 5.0864 1.3198 -10.4581

JOB |

Energies

Energy Value Units
SCF Done: -860.032290608 Eh

Energy Value Units
HF -860.0322906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5231 -1.0526 0.7453 2.8336

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2512 -72.0784 -59.8340 5.0864 1.3198 -10.4581

JOB |

Energies

Energy Value Units
SCF Done: -860.032290608 Eh

Energy Value Units
HF -860.0322906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5231 -1.0526 0.7453 2.8336

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2512 -72.0784 -59.8340 5.0864 1.3198 -10.4581

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -860.076712509 Eh

Energy Value Units
HF -860.0767125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5823 -1.2203 0.5853 2.9155

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5489 -70.9719 -59.4782 5.0070 1.4154 -9.8961

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