GENERAL INFO

Title: /7H2O/7H2O-BF3/gas CONF50
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496576
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: -860.030983305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3035 3.2748 1.7688 4.3771

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1158 -77.7518 -63.6350 2.5196 -9.9509 10.6387

JOB |

Energies

Energy Value Units
SCF Done: -860.030983305 Eh
Zero-point correction 0.190729 Eh
Thermal correction to Energy 0.210371 Eh
Thermal correction to Enthalpy 0.211315 Eh
Thermal correction to Gibbs Free Energy 0.142919 Eh
Sum of electronic and zero-point Energies -859.840254 Eh
Sum of electronic and thermal Energies -859.820613 Eh
Sum of electronic and thermal Enthalpies -859.819668 Eh
Sum of electronic and thermal Free Energies -859.888064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3035 3.2748 1.7688 4.3771

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1158 -77.7518 -63.6350 2.5196 -9.9509 10.6387

JOB |

Energies

Energy Value Units
SCF Done: -860.030983305 Eh

Energy Value Units
HF -860.0309833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3035 3.2748 1.7688 4.3771

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1158 -77.7518 -63.6350 2.5196 -9.9509 10.6387

JOB |

Energies

Energy Value Units
SCF Done: -860.030983305 Eh

Energy Value Units
HF -860.0309833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3035 3.2748 1.7688 4.3771

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1158 -77.7518 -63.6350 2.5196 -9.9509 10.6387

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -860.075481714 Eh

Energy Value Units
HF -860.0754817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4086 3.2438 1.5182 4.3161

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9246 -76.5040 -62.9763 2.6810 -9.4801 10.1446

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