GENERAL INFO

Title: /7H2O/7H2O-BF3/gas CONF80
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496606
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: -860.027661995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0693 -0.5200 0.8886 2.3113

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2067 -78.8269 -61.5405 -10.5782 0.5515 2.8963

JOB |

Energies

Energy Value Units
SCF Done: -860.027661995 Eh
Zero-point correction 0.189870 Eh
Thermal correction to Energy 0.209991 Eh
Thermal correction to Enthalpy 0.210935 Eh
Thermal correction to Gibbs Free Energy 0.140991 Eh
Sum of electronic and zero-point Energies -859.837792 Eh
Sum of electronic and thermal Energies -859.817671 Eh
Sum of electronic and thermal Enthalpies -859.816727 Eh
Sum of electronic and thermal Free Energies -859.886671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0693 -0.5200 0.8886 2.3113

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2067 -78.8269 -61.5405 -10.5782 0.5515 2.8963

JOB |

Energies

Energy Value Units
SCF Done: -860.027661995 Eh

Energy Value Units
HF -860.027662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0693 -0.5200 0.8886 2.3113

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2067 -78.8269 -61.5405 -10.5782 0.5515 2.8963

JOB |

Energies

Energy Value Units
SCF Done: -860.027661995 Eh

Energy Value Units
HF -860.027662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0693 -0.5200 0.8886 2.3113

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2067 -78.8269 -61.5405 -10.5782 0.5515 2.8963

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -860.072556479 Eh

Energy Value Units
HF -860.0725565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0887 -0.2224 0.8231 2.2561

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8192 -77.3776 -61.2089 -9.9479 0.4435 2.6623

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