GENERAL INFO

Title: /9H2O/7H2O-OH-H3O-BF3/gas CONF105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497614
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: -1012.99590725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0209 -1.2064 -2.8680 3.2746

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1696 -85.3978 -80.3254 -0.8355 -3.7096 -4.9357

JOB |

Energies

Energy Value Units
SCF Done: -1012.99590725 Eh
Zero-point correction 0.243394 Eh
Thermal correction to Energy 0.267486 Eh
Thermal correction to Enthalpy 0.268430 Eh
Thermal correction to Gibbs Free Energy 0.191141 Eh
Sum of electronic and zero-point Energies -1012.752514 Eh
Sum of electronic and thermal Energies -1012.728421 Eh
Sum of electronic and thermal Enthalpies -1012.727477 Eh
Sum of electronic and thermal Free Energies -1012.804767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0209 -1.2064 -2.8680 3.2746

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1696 -85.3978 -80.3254 -0.8355 -3.7096 -4.9357

JOB |

Energies

Energy Value Units
SCF Done: -1012.99590725 Eh

Energy Value Units
HF -1012.9959072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0209 -1.2064 -2.8680 3.2746

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1696 -85.3978 -80.3254 -0.8355 -3.7096 -4.9357

JOB |

Energies

Energy Value Units
SCF Done: -1012.99590725 Eh

Energy Value Units
HF -1012.9959072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0209 -1.2064 -2.8680 3.2746

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1696 -85.3978 -80.3254 -0.8355 -3.7096 -4.9357

JOB |

Energies

Energy Value Units
SCF Done: -1013.04600807 Eh

Energy Value Units
HF -1013.0460081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8861 -0.8678 -2.7663 3.0316

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8517 -84.0679 -79.4687 -0.6803 -3.6249 -4.6017

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