GENERAL INFO

Title: /7H2O/7H2O-BF3/gas CONF22
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496536
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

JOB |

Energies

Energy Value Units
SCF Done: -860.031681991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3879 -1.7610 -1.5324 4.1143

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1608 -66.2494 -66.9388 11.3804 10.2333 6.0175

JOB |

Energies

Energy Value Units
SCF Done: -860.031681991 Eh
Zero-point correction 0.190324 Eh
Thermal correction to Energy 0.209953 Eh
Thermal correction to Enthalpy 0.210897 Eh
Thermal correction to Gibbs Free Energy 0.142731 Eh
Sum of electronic and zero-point Energies -859.841358 Eh
Sum of electronic and thermal Energies -859.821729 Eh
Sum of electronic and thermal Enthalpies -859.820785 Eh
Sum of electronic and thermal Free Energies -859.888951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3879 -1.7610 -1.5324 4.1143

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1608 -66.2494 -66.9388 11.3804 10.2333 6.0175

JOB |

Energies

Energy Value Units
SCF Done: -860.031681991 Eh

Energy Value Units
HF -860.031682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3879 -1.7610 -1.5324 4.1143

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1608 -66.2494 -66.9388 11.3804 10.2333 6.0175

JOB |

Energies

Energy Value Units
SCF Done: -860.031681991 Eh

Energy Value Units
HF -860.031682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3879 -1.7610 -1.5324 4.1143

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1608 -66.2494 -66.9388 11.3804 10.2333 6.0175

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -860.076127011 Eh

Energy Value Units
HF -860.076127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5062 -1.5744 -1.3194 4.0636

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5928 -65.4246 -66.1696 10.7392 9.8119 5.7721

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