GENERAL INFO

Title: /5H2O/5H2O-BF3/gas CONF18
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495522
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

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Energies

Energy Value Units
SCF Done: -707.068897163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6140 2.2863 2.5081 3.4489

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4673 -50.6213 -57.7433 -4.7759 6.8433 0.2262

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Energies

Energy Value Units
SCF Done: -707.068897163 Eh
Zero-point correction 0.138653 Eh
Thermal correction to Energy 0.154763 Eh
Thermal correction to Enthalpy 0.155707 Eh
Thermal correction to Gibbs Free Energy 0.094287 Eh
Sum of electronic and zero-point Energies -706.930245 Eh
Sum of electronic and thermal Energies -706.914134 Eh
Sum of electronic and thermal Enthalpies -706.913190 Eh
Sum of electronic and thermal Free Energies -706.974610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6140 2.2863 2.5081 3.4489

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4673 -50.6213 -57.7433 -4.7759 6.8433 0.2262

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Energies

Energy Value Units
SCF Done: -707.068897163 Eh

Energy Value Units
HF -707.0688972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6140 2.2863 2.5081 3.4489

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4673 -50.6213 -57.7433 -4.7759 6.8433 0.2262

JOB |

Energies

Energy Value Units
SCF Done: -707.068897163 Eh

Energy Value Units
HF -707.0688972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6140 2.2863 2.5081 3.4489

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4673 -50.6213 -57.7433 -4.7759 6.8433 0.2262

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -707.108885741 Eh

Energy Value Units
HF -707.1088857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6000 2.3839 2.3263 3.3845

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1280 -50.2667 -57.1597 -4.5077 6.4282 0.1513

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