GENERAL INFO

Title: /9H2O/7H2O-OH-H3O-BF3/gas CONF44
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497731
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: -1012.99510051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7665 -1.4538 1.9596 2.5576

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2472 -83.9697 -78.7390 -6.8630 -3.0962 -11.3932

JOB |

Energies

Energy Value Units
SCF Done: -1012.99510051 Eh
Zero-point correction 0.242539 Eh
Thermal correction to Energy 0.266859 Eh
Thermal correction to Enthalpy 0.267804 Eh
Thermal correction to Gibbs Free Energy 0.190338 Eh
Sum of electronic and zero-point Energies -1012.752561 Eh
Sum of electronic and thermal Energies -1012.728241 Eh
Sum of electronic and thermal Enthalpies -1012.727297 Eh
Sum of electronic and thermal Free Energies -1012.804762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7665 -1.4538 1.9596 2.5576

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2472 -83.9697 -78.7390 -6.8630 -3.0962 -11.3932

JOB |

Energies

Energy Value Units
SCF Done: -1012.99510051 Eh

Energy Value Units
HF -1012.9951005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7665 -1.4538 1.9596 2.5576

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2472 -83.9697 -78.7390 -6.8630 -3.0962 -11.3932

JOB |

Energies

Energy Value Units
SCF Done: -1012.99510051 Eh

Energy Value Units
HF -1012.9951005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7665 -1.4538 1.9596 2.5576

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2472 -83.9697 -78.7390 -6.8630 -3.0962 -11.3932

JOB |

Energies

Energy Value Units
SCF Done: -1013.04501915 Eh

Energy Value Units
HF -1013.0450192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7555 -1.0740 1.9177 2.3242

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9546 -82.9568 -77.9591 -6.5381 -2.9119 -10.8312

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