GENERAL INFO

Title: /7H2O/7H2O-BF3/gas CONF46
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496572
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: -860.031472641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6753 -0.7051 0.1459 2.7705

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9789 -71.8480 -51.9618 0.3320 -3.5877 4.0520

JOB |

Energies

Energy Value Units
SCF Done: -860.031472641 Eh
Zero-point correction 0.191174 Eh
Thermal correction to Energy 0.210471 Eh
Thermal correction to Enthalpy 0.211415 Eh
Thermal correction to Gibbs Free Energy 0.144379 Eh
Sum of electronic and zero-point Energies -859.840299 Eh
Sum of electronic and thermal Energies -859.821001 Eh
Sum of electronic and thermal Enthalpies -859.820057 Eh
Sum of electronic and thermal Free Energies -859.887094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6753 -0.7051 0.1459 2.7705

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9789 -71.8480 -51.9618 0.3320 -3.5877 4.0520

JOB |

Energies

Energy Value Units
SCF Done: -860.031472641 Eh

Energy Value Units
HF -860.0314726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6753 -0.7051 0.1459 2.7705

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9789 -71.8480 -51.9618 0.3320 -3.5877 4.0520

JOB |

Energies

Energy Value Units
SCF Done: -860.031472641 Eh

Energy Value Units
HF -860.0314726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6753 -0.7051 0.1459 2.7705

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9789 -71.8480 -51.9618 0.3320 -3.5877 4.0520

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -860.076111930 Eh

Energy Value Units
HF -860.0761119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8653 -0.5557 0.0716 2.9196

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7229 -70.7771 -51.9602 0.3868 -3.4952 3.7686

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