GENERAL INFO

Title: /5H2O/5H2O-BF3/gas CONF30
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495542
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H10BF3O5
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: -707.068289832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5663 1.3850 -0.1398 1.5029

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6474 -50.9328 -56.7642 -9.5197 1.9661 6.6435

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Energies

Energy Value Units
SCF Done: -707.068289832 Eh
Zero-point correction 0.138100 Eh
Thermal correction to Energy 0.154137 Eh
Thermal correction to Enthalpy 0.155081 Eh
Thermal correction to Gibbs Free Energy 0.094356 Eh
Sum of electronic and zero-point Energies -706.930190 Eh
Sum of electronic and thermal Energies -706.914153 Eh
Sum of electronic and thermal Enthalpies -706.913209 Eh
Sum of electronic and thermal Free Energies -706.973934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5663 1.3850 -0.1398 1.5029

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6474 -50.9328 -56.7642 -9.5197 1.9661 6.6435

JOB |

Energies

Energy Value Units
SCF Done: -707.068289832 Eh

Energy Value Units
HF -707.0682898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5663 1.3850 -0.1398 1.5029

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6474 -50.9328 -56.7642 -9.5197 1.9661 6.6435

JOB |

Energies

Energy Value Units
SCF Done: -707.068289832 Eh

Energy Value Units
HF -707.0682898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5663 1.3850 -0.1398 1.5029

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6474 -50.9328 -56.7642 -9.5197 1.9661 6.6435

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -707.108261889 Eh

Energy Value Units
HF -707.1082619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5731 1.4385 -0.2990 1.5770

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4554 -50.5291 -56.0868 -8.9970 1.9886 6.1619

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