GENERAL INFO

Title: /9H2O/7H2O-OH-H3O-BF3/gas CONF182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497687
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H18BF3O9
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: -1012.99328176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0295 -3.2113 -2.3076 3.9545

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4494 -80.7712 -89.3975 11.4905 4.8881 -0.1596

JOB |

Energies

Energy Value Units
SCF Done: -1012.99328176 Eh
Zero-point correction 0.241896 Eh
Thermal correction to Energy 0.266587 Eh
Thermal correction to Enthalpy 0.267532 Eh
Thermal correction to Gibbs Free Energy 0.189251 Eh
Sum of electronic and zero-point Energies -1012.751385 Eh
Sum of electronic and thermal Energies -1012.726694 Eh
Sum of electronic and thermal Enthalpies -1012.725750 Eh
Sum of electronic and thermal Free Energies -1012.804031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0295 -3.2113 -2.3076 3.9545

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4494 -80.7712 -89.3975 11.4905 4.8881 -0.1596

JOB |

Energies

Energy Value Units
SCF Done: -1012.99328176 Eh

Energy Value Units
HF -1012.9932818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0295 -3.2113 -2.3076 3.9545

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4494 -80.7712 -89.3975 11.4905 4.8881 -0.1596

JOB |

Energies

Energy Value Units
SCF Done: -1012.99328176 Eh

Energy Value Units
HF -1012.9932818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0295 -3.2113 -2.3076 3.9545

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4494 -80.7712 -89.3975 11.4905 4.8881 -0.1596

JOB |

Energies

Energy Value Units
SCF Done: -1013.04318241 Eh

Energy Value Units
HF -1013.0431824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1230 -2.7874 -2.0298 3.4503

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3658 -79.6804 -88.2103 10.9978 4.6201 -0.0880

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