GENERAL INFO

Title: /9H2O/7H2O-OH-H3O-BF3/gas CONF40
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497723
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: -1012.99410542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5486 2.7587 -3.8452 4.7641

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5304 -88.0625 -76.1363 1.0399 -5.7683 -6.5520

JOB |

Energies

Energy Value Units
SCF Done: -1012.99410542 Eh
Zero-point correction 0.242711 Eh
Thermal correction to Energy 0.267072 Eh
Thermal correction to Enthalpy 0.268016 Eh
Thermal correction to Gibbs Free Energy 0.189370 Eh
Sum of electronic and zero-point Energies -1012.751394 Eh
Sum of electronic and thermal Energies -1012.727034 Eh
Sum of electronic and thermal Enthalpies -1012.726090 Eh
Sum of electronic and thermal Free Energies -1012.804735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5486 2.7587 -3.8452 4.7641

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5304 -88.0625 -76.1363 1.0399 -5.7683 -6.5520

JOB |

Energies

Energy Value Units
SCF Done: -1012.99410542 Eh

Energy Value Units
HF -1012.9941054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5486 2.7587 -3.8452 4.7641

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5304 -88.0625 -76.1363 1.0399 -5.7683 -6.5520

JOB |

Energies

Energy Value Units
SCF Done: -1012.99410542 Eh

Energy Value Units
HF -1012.9941054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5486 2.7587 -3.8452 4.7641

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5304 -88.0625 -76.1363 1.0399 -5.7683 -6.5520

JOB |

Energies

Energy Value Units
SCF Done: -1013.04411186 Eh

Energy Value Units
HF -1013.0441119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4142 2.8850 -3.5108 4.5630

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8344 -87.0043 -75.4206 0.8843 -5.4316 -6.2562

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