GENERAL INFO

Title: /9H2O/7H2O-OH-H3O-BF3/gas CONF405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497725
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: -1012.99380589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3891 1.1074 -0.7966 3.6534

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2560 -73.1971 -78.7870 6.6220 -5.0664 1.2320

JOB |

Energies

Energy Value Units
SCF Done: -1012.99380589 Eh
Zero-point correction 0.241787 Eh
Thermal correction to Energy 0.266450 Eh
Thermal correction to Enthalpy 0.267394 Eh
Thermal correction to Gibbs Free Energy 0.187438 Eh
Sum of electronic and zero-point Energies -1012.752019 Eh
Sum of electronic and thermal Energies -1012.727356 Eh
Sum of electronic and thermal Enthalpies -1012.726412 Eh
Sum of electronic and thermal Free Energies -1012.806368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3891 1.1074 -0.7966 3.6534

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2560 -73.1971 -78.7870 6.6220 -5.0664 1.2320

JOB |

Energies

Energy Value Units
SCF Done: -1012.99380589 Eh

Energy Value Units
HF -1012.9938059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3891 1.1074 -0.7966 3.6534

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2560 -73.1971 -78.7870 6.6220 -5.0664 1.2320

JOB |

Energies

Energy Value Units
SCF Done: -1012.99380589 Eh

Energy Value Units
HF -1012.9938059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3891 1.1074 -0.7966 3.6534

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2560 -73.1971 -78.7870 6.6220 -5.0664 1.2320

JOB |

Energies

Energy Value Units
SCF Done: -1013.04373673 Eh

Energy Value Units
HF -1013.0437367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4146 0.8307 -0.6867 3.5807

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3416 -72.3001 -78.1188 6.3812 -4.6151 1.1485

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