GENERAL INFO

Title: /9H2O/7H2O-OH-H3O-BF3/gas CONF76
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497751
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: -1012.99297758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4478 1.0558 0.0245 2.6659

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7560 -82.0739 -87.6800 -10.7308 -5.8766 10.4245

JOB |

Energies

Energy Value Units
SCF Done: -1012.99297758 Eh
Zero-point correction 0.242488 Eh
Thermal correction to Energy 0.266481 Eh
Thermal correction to Enthalpy 0.267425 Eh
Thermal correction to Gibbs Free Energy 0.190128 Eh
Sum of electronic and zero-point Energies -1012.750490 Eh
Sum of electronic and thermal Energies -1012.726496 Eh
Sum of electronic and thermal Enthalpies -1012.725552 Eh
Sum of electronic and thermal Free Energies -1012.802850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4478 1.0558 0.0245 2.6659

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7560 -82.0739 -87.6800 -10.7308 -5.8766 10.4245

JOB |

Energies

Energy Value Units
SCF Done: -1012.99297758 Eh

Energy Value Units
HF -1012.9929776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4478 1.0558 0.0245 2.6659

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7560 -82.0739 -87.6800 -10.7308 -5.8766 10.4245

JOB |

Energies

Energy Value Units
SCF Done: -1012.99297758 Eh

Energy Value Units
HF -1012.9929776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4478 1.0558 0.0245 2.6659

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7560 -82.0739 -87.6800 -10.7308 -5.8766 10.4245

JOB |

Energies

Energy Value Units
SCF Done: -1013.04315315 Eh

Energy Value Units
HF -1013.0431531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5945 0.7594 0.1757 2.7091

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0584 -80.9772 -86.4583 -10.3332 -5.4628 10.0353

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