GENERAL INFO

Title: /5H2O/5H2O-BF3/gas CONF54
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495600
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: -707.066998115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1292 2.7390 0.8220 2.8626

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0107 -53.6256 -55.8671 7.9704 3.1277 -0.5349

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Energies

Energy Value Units
SCF Done: -707.066998115 Eh
Zero-point correction 0.138273 Eh
Thermal correction to Energy 0.154484 Eh
Thermal correction to Enthalpy 0.155429 Eh
Thermal correction to Gibbs Free Energy 0.092718 Eh
Sum of electronic and zero-point Energies -706.928725 Eh
Sum of electronic and thermal Energies -706.912514 Eh
Sum of electronic and thermal Enthalpies -706.911569 Eh
Sum of electronic and thermal Free Energies -706.974280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1292 2.7390 0.8220 2.8626

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0107 -53.6256 -55.8671 7.9704 3.1277 -0.5349

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Energies

Energy Value Units
SCF Done: -707.066998115 Eh

Energy Value Units
HF -707.0669981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1292 2.7390 0.8220 2.8626

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0107 -53.6256 -55.8671 7.9704 3.1277 -0.5349

JOB |

Energies

Energy Value Units
SCF Done: -707.066998115 Eh

Energy Value Units
HF -707.0669981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1292 2.7390 0.8220 2.8626

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0107 -53.6256 -55.8671 7.9704 3.1277 -0.5349

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -707.106713321 Eh

Energy Value Units
HF -707.1067133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0670 2.7564 0.6666 2.8366

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0172 -52.9153 -55.3732 7.6975 2.7891 -0.5572

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