GENERAL INFO

Title: /4H2O/4H2O-BF3/gas CONF4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499115
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H8BF3O4
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: -630.587869163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0623 3.5390 2.2075 4.1715

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0272 -42.8743 -50.4476 2.3061 6.5111 3.0192

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Energies

Energy Value Units
SCF Done: -630.587869163 Eh
Zero-point correction 0.113503 Eh
Thermal correction to Energy 0.126907 Eh
Thermal correction to Enthalpy 0.127851 Eh
Thermal correction to Gibbs Free Energy 0.073372 Eh
Sum of electronic and zero-point Energies -630.474367 Eh
Sum of electronic and thermal Energies -630.460962 Eh
Sum of electronic and thermal Enthalpies -630.460018 Eh
Sum of electronic and thermal Free Energies -630.514497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0623 3.5390 2.2075 4.1715

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0272 -42.8743 -50.4476 2.3061 6.5111 3.0192

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Energies

Energy Value Units
SCF Done: -630.587869163 Eh

Energy Value Units
HF -630.5878692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0623 3.5390 2.2075 4.1715

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0272 -42.8743 -50.4476 2.3061 6.5111 3.0192

JOB |

Energies

Energy Value Units
SCF Done: -630.587869163 Eh

Energy Value Units
HF -630.5878692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0623 3.5390 2.2075 4.1715

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0272 -42.8743 -50.4476 2.3061 6.5111 3.0192

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -630.624932978 Eh

Energy Value Units
HF -630.624933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0690 3.5589 2.0580 4.1117

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5842 -42.5708 -49.9504 2.2856 6.1303 2.8154

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