GENERAL INFO

Title: /7H2O/7H2O-BF3/gas CONF10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496462
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: -860.032806959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3189 1.7008 -2.1453 5.1135

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8718 -66.5332 -61.9630 -2.0104 4.9884 9.6733

JOB |

Energies

Energy Value Units
SCF Done: -860.032806959 Eh
Zero-point correction 0.191448 Eh
Thermal correction to Energy 0.210192 Eh
Thermal correction to Enthalpy 0.211137 Eh
Thermal correction to Gibbs Free Energy 0.145456 Eh
Sum of electronic and zero-point Energies -859.841359 Eh
Sum of electronic and thermal Energies -859.822615 Eh
Sum of electronic and thermal Enthalpies -859.821670 Eh
Sum of electronic and thermal Free Energies -859.887351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3189 1.7008 -2.1453 5.1135

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8718 -66.5332 -61.9630 -2.0104 4.9884 9.6733

JOB |

Energies

Energy Value Units
SCF Done: -860.032806959 Eh

Energy Value Units
HF -860.032807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3189 1.7008 -2.1453 5.1135

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8718 -66.5332 -61.9630 -2.0104 4.9884 9.6733

JOB |

Energies

Energy Value Units
SCF Done: -860.032806959 Eh

Energy Value Units
HF -860.032807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3189 1.7008 -2.1453 5.1135

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8718 -66.5332 -61.9630 -2.0104 4.9884 9.6733

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -860.076997517 Eh

Energy Value Units
HF -860.0769975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3717 1.5182 -2.0410 5.0579

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9730 -65.6372 -61.5145 -1.7469 4.7815 9.2114

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