GENERAL INFO

Title: /7H2O/7H2O-BF3/water CONF168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496386
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H14BF3O7
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: -860.074784744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4285 5.4644 -3.2862 7.7634

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6361 -78.7841 -74.2230 19.1148 -10.1894 -11.5994

JOB |

Energies

Energy Value Units
SCF Done: -860.074784744 Eh
Zero-point correction 0.184695 Eh
Thermal correction to Energy 0.205720 Eh
Thermal correction to Enthalpy 0.206664 Eh
Thermal correction to Gibbs Free Energy 0.134777 Eh
Sum of electronic and zero-point Energies -859.890090 Eh
Sum of electronic and thermal Energies -859.869065 Eh
Sum of electronic and thermal Enthalpies -859.868121 Eh
Sum of electronic and thermal Free Energies -859.940008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4285 5.4644 -3.2862 7.7634

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6361 -78.7841 -74.2230 19.1148 -10.1894 -11.5994

JOB |

Energies

Energy Value Units
SCF Done: -860.074784744 Eh

Energy Value Units
HF -860.0747847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4285 5.4644 -3.2862 7.7634

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6361 -78.7841 -74.2230 19.1148 -10.1894 -11.5994

JOB |

Energies

Energy Value Units
SCF Done: -860.074784744 Eh

Energy Value Units
HF -860.0747847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4285 5.4644 -3.2862 7.7634

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6361 -78.7841 -74.2230 19.1148 -10.1894 -11.5994

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -860.114966434 Eh

Energy Value Units
HF -860.1149664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2113 5.6996 -3.2205 7.7841

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.4131 -78.0066 -73.3936 18.2853 -9.8626 -11.3128

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