GENERAL INFO

Title: /7H2O/7H2O-BF3/gas CONF3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496550
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: -860.032255303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2277 2.3457 -2.1425 5.2883

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0489 -67.0543 -64.5765 5.3677 -15.2625 -10.6448

JOB |

Energies

Energy Value Units
SCF Done: -860.032255303 Eh
Zero-point correction 0.191955 Eh
Thermal correction to Energy 0.210996 Eh
Thermal correction to Enthalpy 0.211940 Eh
Thermal correction to Gibbs Free Energy 0.145527 Eh
Sum of electronic and zero-point Energies -859.840300 Eh
Sum of electronic and thermal Energies -859.821260 Eh
Sum of electronic and thermal Enthalpies -859.820316 Eh
Sum of electronic and thermal Free Energies -859.886728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2277 2.3457 -2.1425 5.2883

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0489 -67.0543 -64.5765 5.3677 -15.2625 -10.6448

JOB |

Energies

Energy Value Units
SCF Done: -860.032255303 Eh

Energy Value Units
HF -860.0322553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2277 2.3457 -2.1425 5.2883

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0489 -67.0543 -64.5764 5.3677 -15.2625 -10.6448

JOB |

Energies

Energy Value Units
SCF Done: -860.032255303 Eh

Energy Value Units
HF -860.0322553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2277 2.3457 -2.1425 5.2883

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0489 -67.0543 -64.5764 5.3677 -15.2625 -10.6448

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -860.076966248 Eh

Energy Value Units
HF -860.0769662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2964 2.1373 -1.9326 5.1732

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1860 -66.1275 -63.9914 4.9448 -14.4546 -10.2082

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