GENERAL INFO

Title: /9H2O/7H2O-OH-H3O-BF3/gas CONF91
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497761
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: -1012.99265278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1003 -2.0330 2.8455 4.6735

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4948 -91.7495 -75.6507 -5.7912 -16.7711 -4.3904

JOB |

Energies

Energy Value Units
SCF Done: -1012.99265278 Eh
Zero-point correction 0.242722 Eh
Thermal correction to Energy 0.266848 Eh
Thermal correction to Enthalpy 0.267792 Eh
Thermal correction to Gibbs Free Energy 0.190546 Eh
Sum of electronic and zero-point Energies -1012.749930 Eh
Sum of electronic and thermal Energies -1012.725805 Eh
Sum of electronic and thermal Enthalpies -1012.724861 Eh
Sum of electronic and thermal Free Energies -1012.802106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1003 -2.0330 2.8455 4.6735

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4948 -91.7495 -75.6506 -5.7912 -16.7711 -4.3904

JOB |

Energies

Energy Value Units
SCF Done: -1012.99265278 Eh

Energy Value Units
HF -1012.9926528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1003 -2.0330 2.8455 4.6735

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4948 -91.7495 -75.6506 -5.7912 -16.7711 -4.3904

JOB |

Energies

Energy Value Units
SCF Done: -1012.99265278 Eh

Energy Value Units
HF -1012.9926528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1003 -2.0330 2.8455 4.6735

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4948 -91.7495 -75.6506 -5.7912 -16.7711 -4.3904

JOB |

Energies

Energy Value Units
SCF Done: -1013.04339350 Eh

Energy Value Units
HF -1013.0433935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0643 -1.5952 2.7562 4.4195

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2971 -90.1978 -75.1252 -5.4598 -15.9150 -4.2795

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