GENERAL INFO

Title: /7H2O/7H2O-BF3/gas CONF62
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496590
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: -860.032037644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9217 -1.1830 0.8931 1.7454

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4591 -76.0649 -58.9415 -3.9282 -8.0918 -12.4142

JOB |

Energies

Energy Value Units
SCF Done: -860.032037644 Eh
Zero-point correction 0.190765 Eh
Thermal correction to Energy 0.210555 Eh
Thermal correction to Enthalpy 0.211499 Eh
Thermal correction to Gibbs Free Energy 0.142922 Eh
Sum of electronic and zero-point Energies -859.841273 Eh
Sum of electronic and thermal Energies -859.821482 Eh
Sum of electronic and thermal Enthalpies -859.820538 Eh
Sum of electronic and thermal Free Energies -859.889116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9217 -1.1830 0.8931 1.7454

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4591 -76.0649 -58.9415 -3.9282 -8.0918 -12.4142

JOB |

Energies

Energy Value Units
SCF Done: -860.032037644 Eh

Energy Value Units
HF -860.0320376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9217 -1.1830 0.8931 1.7454

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4591 -76.0649 -58.9415 -3.9282 -8.0918 -12.4142

JOB |

Energies

Energy Value Units
SCF Done: -860.032037644 Eh

Energy Value Units
HF -860.0320376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9217 -1.1830 0.8931 1.7454

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4591 -76.0649 -58.9415 -3.9282 -8.0918 -12.4142

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -860.076500018 Eh

Energy Value Units
HF -860.0765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7759 -1.4352 0.7248 1.7852

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7103 -74.9041 -58.6786 -3.7347 -7.5922 -11.8497

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