GENERAL INFO

Title: /5H2O/5H2O-BF3/gas CONF46
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495554
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: -707.067515594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6623 2.3203 -0.8808 2.5687

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0120 -56.9476 -52.0219 -2.6645 6.0324 -3.0866

JOB |

Energies

Energy Value Units
SCF Done: -707.067515594 Eh
Zero-point correction 0.138418 Eh
Thermal correction to Energy 0.154522 Eh
Thermal correction to Enthalpy 0.155466 Eh
Thermal correction to Gibbs Free Energy 0.093576 Eh
Sum of electronic and zero-point Energies -706.929098 Eh
Sum of electronic and thermal Energies -706.912994 Eh
Sum of electronic and thermal Enthalpies -706.912049 Eh
Sum of electronic and thermal Free Energies -706.973939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6623 2.3203 -0.8808 2.5687

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0120 -56.9476 -52.0219 -2.6645 6.0324 -3.0866

JOB |

Energies

Energy Value Units
SCF Done: -707.067515594 Eh

Energy Value Units
HF -707.0675156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6623 2.3203 -0.8808 2.5687

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0120 -56.9476 -52.0219 -2.6645 6.0324 -3.0866

JOB |

Energies

Energy Value Units
SCF Done: -707.067515594 Eh

Energy Value Units
HF -707.0675156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6623 2.3203 -0.8808 2.5687

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0120 -56.9476 -52.0219 -2.6645 6.0324 -3.0866

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -707.107162116 Eh

Energy Value Units
HF -707.1071621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5838 2.3878 -0.8800 2.6109

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.9877 -56.0566 -51.7634 -2.7389 5.7565 -2.9146

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