GENERAL INFO

Title: /9H2O/7H2O-OH-H3O-BF3/gas CONF27
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497705
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: -1012.99398997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8226 -0.3287 3.2239 3.7180

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0297 -89.7941 -60.6819 2.2214 2.1108 -12.1542

JOB |

Energies

Energy Value Units
SCF Done: -1012.99398997 Eh
Zero-point correction 0.242781 Eh
Thermal correction to Energy 0.267017 Eh
Thermal correction to Enthalpy 0.267961 Eh
Thermal correction to Gibbs Free Energy 0.190689 Eh
Sum of electronic and zero-point Energies -1012.751209 Eh
Sum of electronic and thermal Energies -1012.726973 Eh
Sum of electronic and thermal Enthalpies -1012.726029 Eh
Sum of electronic and thermal Free Energies -1012.803301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8226 -0.3287 3.2239 3.7180

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0297 -89.7941 -60.6819 2.2214 2.1108 -12.1542

JOB |

Energies

Energy Value Units
SCF Done: -1012.99398997 Eh

Energy Value Units
HF -1012.99399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8226 -0.3287 3.2239 3.7180

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0297 -89.7941 -60.6819 2.2214 2.1108 -12.1542

JOB |

Energies

Energy Value Units
SCF Done: -1012.99398997 Eh

Energy Value Units
HF -1012.99399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8226 -0.3287 3.2239 3.7180

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0297 -89.7941 -60.6819 2.2214 2.1108 -12.1542

JOB |

Energies

Energy Value Units
SCF Done: -1013.04416046 Eh

Energy Value Units
HF -1013.0441605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7111 0.0029 3.0686 3.5134

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8412 -88.4456 -60.8041 2.0242 1.9896 -11.7754

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