GENERAL INFO

Title: /9H2O/7H2O-OH-H3O-BF3/gas CONF13
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497667
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: -1012.99623583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2872 1.9027 4.2093 4.7953

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1030 -82.4008 -68.2406 -4.1169 2.4465 -6.5205

JOB |

Energies

Energy Value Units
SCF Done: -1012.99623583 Eh
Zero-point correction 0.244517 Eh
Thermal correction to Energy 0.267963 Eh
Thermal correction to Enthalpy 0.268907 Eh
Thermal correction to Gibbs Free Energy 0.194444 Eh
Sum of electronic and zero-point Energies -1012.751718 Eh
Sum of electronic and thermal Energies -1012.728273 Eh
Sum of electronic and thermal Enthalpies -1012.727329 Eh
Sum of electronic and thermal Free Energies -1012.801792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2872 1.9027 4.2093 4.7953

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1030 -82.4008 -68.2406 -4.1169 2.4465 -6.5205

JOB |

Energies

Energy Value Units
SCF Done: -1012.99623583 Eh

Energy Value Units
HF -1012.9962358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2872 1.9027 4.2093 4.7953

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1030 -82.4008 -68.2406 -4.1169 2.4465 -6.5205

JOB |

Energies

Energy Value Units
SCF Done: -1012.99623583 Eh

Energy Value Units
HF -1012.9962358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2872 1.9027 4.2093 4.7953

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1030 -82.4008 -68.2406 -4.1169 2.4465 -6.5205

JOB |

Energies

Energy Value Units
SCF Done: -1013.04642549 Eh

Energy Value Units
HF -1013.0464255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9117 1.8144 4.0277 4.5106

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9021 -81.4582 -67.8875 -3.6454 2.3680 -6.2025

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