GENERAL INFO

Title: /5H2O/5H2O-BF3/gas CONF25
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495534
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: -707.068001509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6142 1.1694 -0.0511 1.3219

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4462 -53.5215 -54.2533 -9.9903 -8.7369 -3.1298

JOB |

Energies

Energy Value Units
SCF Done: -707.068001509 Eh
Zero-point correction 0.138795 Eh
Thermal correction to Energy 0.154679 Eh
Thermal correction to Enthalpy 0.155623 Eh
Thermal correction to Gibbs Free Energy 0.095309 Eh
Sum of electronic and zero-point Energies -706.929207 Eh
Sum of electronic and thermal Energies -706.913322 Eh
Sum of electronic and thermal Enthalpies -706.912378 Eh
Sum of electronic and thermal Free Energies -706.972692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6142 1.1694 -0.0511 1.3219

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4462 -53.5215 -54.2533 -9.9903 -8.7369 -3.1298

JOB |

Energies

Energy Value Units
SCF Done: -707.068001509 Eh

Energy Value Units
HF -707.0680015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6142 1.1694 -0.0511 1.3219

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4462 -53.5215 -54.2533 -9.9903 -8.7369 -3.1298

JOB |

Energies

Energy Value Units
SCF Done: -707.068001509 Eh

Energy Value Units
HF -707.0680015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6142 1.1694 -0.0511 1.3219

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4462 -53.5215 -54.2533 -9.9903 -8.7369 -3.1298

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -707.107996298 Eh

Energy Value Units
HF -707.1079963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6043 1.3234 -0.1370 1.4612

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9427 -52.9187 -53.8896 -9.5458 -8.1928 -2.9824

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