GENERAL INFO

Title: /7H2O/7H2O-BF3/gas CONF72
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496600
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: -860.027577747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4590 1.1755 0.5492 1.9524

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7955 -70.5526 -65.9106 2.9264 0.6601 1.8354

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Energies

Energy Value Units
SCF Done: -860.027577747 Eh
Zero-point correction 0.189912 Eh
Thermal correction to Energy 0.210098 Eh
Thermal correction to Enthalpy 0.211042 Eh
Thermal correction to Gibbs Free Energy 0.141006 Eh
Sum of electronic and zero-point Energies -859.837665 Eh
Sum of electronic and thermal Energies -859.817480 Eh
Sum of electronic and thermal Enthalpies -859.816536 Eh
Sum of electronic and thermal Free Energies -859.886571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4590 1.1755 0.5492 1.9524

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7955 -70.5526 -65.9106 2.9264 0.6601 1.8354

JOB |

Energies

Energy Value Units
SCF Done: -860.027577747 Eh

Energy Value Units
HF -860.0275777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4590 1.1755 0.5492 1.9524

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7955 -70.5526 -65.9106 2.9264 0.6601 1.8354

JOB |

Energies

Energy Value Units
SCF Done: -860.027577747 Eh

Energy Value Units
HF -860.0275777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4590 1.1755 0.5492 1.9524

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7955 -70.5526 -65.9106 2.9264 0.6601 1.8354

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -860.072334048 Eh

Energy Value Units
HF -860.072334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3098 1.4619 0.5086 2.0277

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0285 -69.6022 -65.3709 2.6030 0.6921 1.7054

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