GENERAL INFO

Title: /5H2O/5H2O-BF3/gas CONF51
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495598
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: -707.067813991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5601 3.2163 1.6334 3.6506

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5181 -54.8453 -49.4889 1.6042 -6.1264 0.5041

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Energies

Energy Value Units
SCF Done: -707.067813991 Eh
Zero-point correction 0.138635 Eh
Thermal correction to Energy 0.154707 Eh
Thermal correction to Enthalpy 0.155651 Eh
Thermal correction to Gibbs Free Energy 0.094550 Eh
Sum of electronic and zero-point Energies -706.929179 Eh
Sum of electronic and thermal Energies -706.913107 Eh
Sum of electronic and thermal Enthalpies -706.912163 Eh
Sum of electronic and thermal Free Energies -706.973264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5601 3.2163 1.6334 3.6506

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5181 -54.8453 -49.4889 1.6042 -6.1264 0.5041

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Energies

Energy Value Units
SCF Done: -707.067813991 Eh

Energy Value Units
HF -707.067814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5601 3.2163 1.6334 3.6506

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5181 -54.8453 -49.4889 1.6042 -6.1264 0.5041

JOB |

Energies

Energy Value Units
SCF Done: -707.067813991 Eh

Energy Value Units
HF -707.067814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5601 3.2163 1.6334 3.6506

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5181 -54.8453 -49.4889 1.6042 -6.1264 0.5041

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -707.107352816 Eh

Energy Value Units
HF -707.1073528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5468 3.2568 1.5475 3.6469

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9344 -54.1379 -49.3055 1.2719 -5.8181 0.4663

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