GENERAL INFO

Title: /5H2O/5H2O-BF3/gas CONF5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495560
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: -707.070820190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5518 2.3447 0.1099 2.4113

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0212 -55.4173 -51.2236 3.6670 2.4721 -0.6520

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Energies

Energy Value Units
SCF Done: -707.070820190 Eh
Zero-point correction 0.138962 Eh
Thermal correction to Energy 0.154837 Eh
Thermal correction to Enthalpy 0.155781 Eh
Thermal correction to Gibbs Free Energy 0.095113 Eh
Sum of electronic and zero-point Energies -706.931859 Eh
Sum of electronic and thermal Energies -706.915983 Eh
Sum of electronic and thermal Enthalpies -706.915039 Eh
Sum of electronic and thermal Free Energies -706.975707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5518 2.3447 0.1099 2.4113

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0212 -55.4173 -51.2236 3.6670 2.4721 -0.6520

JOB |

Energies

Energy Value Units
SCF Done: -707.070820190 Eh

Energy Value Units
HF -707.0708202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5518 2.3447 0.1099 2.4113

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0212 -55.4173 -51.2236 3.6670 2.4721 -0.6520

JOB |

Energies

Energy Value Units
SCF Done: -707.070820190 Eh

Energy Value Units
HF -707.0708202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5518 2.3447 0.1099 2.4113

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0212 -55.4173 -51.2236 3.6670 2.4721 -0.6520

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -707.110772910 Eh

Energy Value Units
HF -707.1107729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5303 2.4205 0.0813 2.4792

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5236 -54.7835 -50.9741 3.4849 2.2727 -0.5823

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