GENERAL INFO

Title: /9H2O/7H2O-OH-H3O-BF3/gas CONF212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497691
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: -1012.99328172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0310 -3.2184 -2.3106 3.9620

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4013 -80.8163 -89.3941 -11.5082 -4.8833 -0.1237

JOB |

Energies

Energy Value Units
SCF Done: -1012.99328172 Eh
Zero-point correction 0.241911 Eh
Thermal correction to Energy 0.266607 Eh
Thermal correction to Enthalpy 0.267551 Eh
Thermal correction to Gibbs Free Energy 0.189245 Eh
Sum of electronic and zero-point Energies -1012.751371 Eh
Sum of electronic and thermal Energies -1012.726675 Eh
Sum of electronic and thermal Enthalpies -1012.725730 Eh
Sum of electronic and thermal Free Energies -1012.804036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0310 -3.2184 -2.3106 3.9620

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4013 -80.8163 -89.3941 -11.5082 -4.8833 -0.1237

JOB |

Energies

Energy Value Units
SCF Done: -1012.99328172 Eh

Energy Value Units
HF -1012.9932817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0310 -3.2184 -2.3106 3.9620

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4013 -80.8163 -89.3941 -11.5082 -4.8833 -0.1237

JOB |

Energies

Energy Value Units
SCF Done: -1012.99328172 Eh

Energy Value Units
HF -1012.9932817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0310 -3.2184 -2.3106 3.9620

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4013 -80.8163 -89.3941 -11.5082 -4.8833 -0.1237

JOB |

Energies

Energy Value Units
SCF Done: -1013.04318539 Eh

Energy Value Units
HF -1013.0431854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1210 -2.7946 -2.0316 3.4571

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3203 -79.7242 -88.2069 -11.0150 -4.6158 -0.0530

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