GENERAL INFO

Title: /9H2O/9Agua-BF3/water CONF27
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497981
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H18BF3O9
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

JOB |

Energies

Energy Value Units
SCF Done: -1013.04208433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1593 3.5988 -0.1093 5.5012

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8523 -86.9697 -78.5720 -11.6436 10.8283 -1.5991

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Energies

Energy Value Units
SCF Done: -1013.04208433 Eh
Zero-point correction 0.234733 Eh
Thermal correction to Energy 0.260842 Eh
Thermal correction to Enthalpy 0.261787 Eh
Thermal correction to Gibbs Free Energy 0.178534 Eh
Sum of electronic and zero-point Energies -1012.807352 Eh
Sum of electronic and thermal Energies -1012.781242 Eh
Sum of electronic and thermal Enthalpies -1012.780298 Eh
Sum of electronic and thermal Free Energies -1012.863550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1593 3.5988 -0.1093 5.5012

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8523 -86.9697 -78.5720 -11.6436 10.8283 -1.5991

JOB |

Energies

Energy Value Units
SCF Done: -1013.04208433 Eh

Energy Value Units
HF -1013.0420843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1593 3.5988 -0.1093 5.5012

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8523 -86.9697 -78.5720 -11.6436 10.8283 -1.5991

JOB |

Energies

Energy Value Units
SCF Done: -1013.04208433 Eh

Energy Value Units
HF -1013.0420843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1593 3.5988 -0.1093 5.5012

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8523 -86.9697 -78.5720 -11.6436 10.8283 -1.5991

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1013.08870384 Eh

Energy Value Units
HF -1013.0887038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2674 3.6199 -0.1241 5.5973

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9865 -85.9204 -77.6824 -11.7029 10.2169 -1.3850

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