GENERAL INFO

Title: /9H2O/7H2O-OH-H3O-BF3/gas CONF158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497677
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: -1012.99465308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5746 0.0492 2.2368 2.3100

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8321 -74.4072 -80.1686 1.1537 6.9654 -1.5584

JOB |

Energies

Energy Value Units
SCF Done: -1012.99465308 Eh
Zero-point correction 0.242849 Eh
Thermal correction to Energy 0.267149 Eh
Thermal correction to Enthalpy 0.268093 Eh
Thermal correction to Gibbs Free Energy 0.189734 Eh
Sum of electronic and zero-point Energies -1012.751804 Eh
Sum of electronic and thermal Energies -1012.727504 Eh
Sum of electronic and thermal Enthalpies -1012.726560 Eh
Sum of electronic and thermal Free Energies -1012.804919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5746 0.0492 2.2368 2.3100

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8321 -74.4072 -80.1686 1.1537 6.9654 -1.5584

JOB |

Energies

Energy Value Units
SCF Done: -1012.99465308 Eh

Energy Value Units
HF -1012.9946531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5746 0.0492 2.2368 2.3100

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8321 -74.4072 -80.1686 1.1537 6.9654 -1.5584

JOB |

Energies

Energy Value Units
SCF Done: -1012.99465308 Eh

Energy Value Units
HF -1012.9946531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5746 0.0492 2.2368 2.3100

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8321 -74.4072 -80.1686 1.1537 6.9654 -1.5584

JOB |

Energies

Energy Value Units
SCF Done: -1013.04440999 Eh

Energy Value Units
HF -1013.04441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8855 0.2590 2.0257 2.2259

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1532 -73.9488 -79.3731 0.7127 6.5006 -1.5149

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