GENERAL INFO

Title: /5H2O/5H2O-BF3/water CONF12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495474
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

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Energies

Energy Value Units
SCF Done: -707.107723313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0442 1.3729 3.0384 12.4971

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.5687 -55.3644 -58.4454 9.7990 -4.2161 -3.4277

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Energies

Energy Value Units
SCF Done: -707.107723313 Eh
Zero-point correction 0.134949 Eh
Thermal correction to Energy 0.151332 Eh
Thermal correction to Enthalpy 0.152276 Eh
Thermal correction to Gibbs Free Energy 0.090461 Eh
Sum of electronic and zero-point Energies -706.972774 Eh
Sum of electronic and thermal Energies -706.956391 Eh
Sum of electronic and thermal Enthalpies -706.955447 Eh
Sum of electronic and thermal Free Energies -707.017262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0442 1.3729 3.0384 12.4971

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.5687 -55.3644 -58.4454 9.7990 -4.2161 -3.4277

JOB |

Energies

Energy Value Units
SCF Done: -707.107723313 Eh

Energy Value Units
HF -707.1077233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0442 1.3729 3.0384 12.4971

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.5687 -55.3644 -58.4454 9.7990 -4.2161 -3.4277

JOB |

Energies

Energy Value Units
SCF Done: -707.107723313 Eh

Energy Value Units
HF -707.1077233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0442 1.3729 3.0384 12.4971

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.5687 -55.3644 -58.4454 9.7990 -4.2161 -3.4277

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -707.143817599 Eh

Energy Value Units
HF -707.1438176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9955 1.3062 2.8827 12.4060

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7793 -54.6930 -57.8765 9.4984 -4.0188 -3.2657

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