GENERAL INFO

Title: /7H2O/7H2O-BF3/gas CONF115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496472
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: -860.030120361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4134 1.8337 -1.1689 2.5936

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3796 -74.8308 -54.7970 13.1088 -0.6376 7.4924

JOB |

Energies

Energy Value Units
SCF Done: -860.030120361 Eh
Zero-point correction 0.189524 Eh
Thermal correction to Energy 0.209891 Eh
Thermal correction to Enthalpy 0.210836 Eh
Thermal correction to Gibbs Free Energy 0.139862 Eh
Sum of electronic and zero-point Energies -859.840596 Eh
Sum of electronic and thermal Energies -859.820229 Eh
Sum of electronic and thermal Enthalpies -859.819285 Eh
Sum of electronic and thermal Free Energies -859.890258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4134 1.8337 -1.1689 2.5936

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3796 -74.8308 -54.7970 13.1088 -0.6376 7.4924

JOB |

Energies

Energy Value Units
SCF Done: -860.030120361 Eh

Energy Value Units
HF -860.0301204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4134 1.8337 -1.1689 2.5936

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3796 -74.8308 -54.7970 13.1088 -0.6376 7.4924

JOB |

Energies

Energy Value Units
SCF Done: -860.030120361 Eh

Energy Value Units
HF -860.0301204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4134 1.8337 -1.1689 2.5936

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3796 -74.8308 -54.7970 13.1088 -0.6376 7.4924

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -860.074149576 Eh

Energy Value Units
HF -860.0741496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6393 1.9615 -1.1121 2.7878

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7160 -73.8215 -54.6567 12.5965 -0.5065 7.1297

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