GENERAL INFO

Title: /5H2O/5H2O-BF3/gas CONF45
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495552
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: -707.068001672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6121 1.1685 -0.0550 1.3203

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4479 -53.5123 -54.2410 -9.9862 -8.7506 -3.1272

JOB |

Energies

Energy Value Units
SCF Done: -707.068001672 Eh
Zero-point correction 0.138791 Eh
Thermal correction to Energy 0.154678 Eh
Thermal correction to Enthalpy 0.155622 Eh
Thermal correction to Gibbs Free Energy 0.095296 Eh
Sum of electronic and zero-point Energies -706.929211 Eh
Sum of electronic and thermal Energies -706.913323 Eh
Sum of electronic and thermal Enthalpies -706.912379 Eh
Sum of electronic and thermal Free Energies -706.972706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6121 1.1685 -0.0550 1.3203

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4479 -53.5123 -54.2410 -9.9862 -8.7506 -3.1272

JOB |

Energies

Energy Value Units
SCF Done: -707.068001672 Eh

Energy Value Units
HF -707.0680017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6121 1.1685 -0.0550 1.3203

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4479 -53.5123 -54.2410 -9.9862 -8.7506 -3.1272

JOB |

Energies

Energy Value Units
SCF Done: -707.068001672 Eh

Energy Value Units
HF -707.0680017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6121 1.1685 -0.0550 1.3203

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4479 -53.5123 -54.2410 -9.9862 -8.7506 -3.1272

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -707.107991249 Eh

Energy Value Units
HF -707.1079912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6025 1.3225 -0.1404 1.4601

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9437 -52.9105 -53.8783 -9.5418 -8.2055 -2.9796

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