GENERAL INFO

Title: /9H2O/7H2O-OH-H3O-BF3/gas CONF112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497665
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: -1012.99426916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9236 0.7888 0.0853 2.0808

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0019 -73.3212 -87.3560 6.2730 0.9451 7.0219

JOB |

Energies

Energy Value Units
SCF Done: -1012.99426916 Eh
Zero-point correction 0.242507 Eh
Thermal correction to Energy 0.266975 Eh
Thermal correction to Enthalpy 0.267919 Eh
Thermal correction to Gibbs Free Energy 0.190282 Eh
Sum of electronic and zero-point Energies -1012.751762 Eh
Sum of electronic and thermal Energies -1012.727294 Eh
Sum of electronic and thermal Enthalpies -1012.726350 Eh
Sum of electronic and thermal Free Energies -1012.803987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9236 0.7888 0.0853 2.0808

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0019 -73.3212 -87.3560 6.2730 0.9451 7.0219

JOB |

Energies

Energy Value Units
SCF Done: -1012.99426916 Eh

Energy Value Units
HF -1012.9942692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9236 0.7888 0.0853 2.0808

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0019 -73.3212 -87.3560 6.2730 0.9451 7.0219

JOB |

Energies

Energy Value Units
SCF Done: -1012.99426916 Eh

Energy Value Units
HF -1012.9942692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9236 0.7888 0.0853 2.0808

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0019 -73.3212 -87.3560 6.2730 0.9451 7.0219

JOB |

Energies

Energy Value Units
SCF Done: -1013.04417111 Eh

Energy Value Units
HF -1013.0441711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6276 0.4953 0.1068 1.7047

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9961 -72.9230 -86.2182 5.9546 0.8741 6.5596

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