GENERAL INFO

Title: /15H2O/15-agua-BF3/gas CONF22
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496666
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H30BF3O15
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: -1471.88277927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5117 -1.5705 2.5765 3.9260

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2531 -131.1594 -115.2159 -14.7998 2.0464 -3.5612

JOB |

Energies

Energy Value Units
SCF Done: -1471.88277927 Eh
Zero-point correction 0.397766 Eh
Thermal correction to Energy 0.436126 Eh
Thermal correction to Enthalpy 0.437070 Eh
Thermal correction to Gibbs Free Energy 0.328800 Eh
Sum of electronic and zero-point Energies -1471.485013 Eh
Sum of electronic and thermal Energies -1471.446653 Eh
Sum of electronic and thermal Enthalpies -1471.445709 Eh
Sum of electronic and thermal Free Energies -1471.553979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5117 -1.5705 2.5765 3.9260

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2531 -131.1594 -115.2159 -14.7998 2.0464 -3.5612

JOB |

Energies

Energy Value Units
SCF Done: -1471.88277927 Eh

Energy Value Units
HF -1471.8827793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5117 -1.5705 2.5765 3.9260

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2531 -131.1594 -115.2159 -14.7998 2.0464 -3.5612

JOB |

Energies

Energy Value Units
SCF Done: -1471.88277927 Eh

Energy Value Units
HF -1471.8827793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5117 -1.5705 2.5765 3.9260

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2531 -131.1594 -115.2159 -14.7998 2.0464 -3.5612

JOB |

Energies

Energy Value Units
SCF Done: -1471.94923592 Eh

Energy Value Units
HF -1471.9492359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2677 -1.2973 2.5685 3.6637

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4341 -129.1278 -114.2701 -13.8944 1.8789 -3.5266

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