GENERAL INFO

Title: /9H2O/7H2O-OH-H3O-BF3/gas CONF80
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497755
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: -1012.99434199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6466 -1.1053 -1.0265 1.6411

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5702 -72.5632 -92.8188 -8.4242 -3.5748 -5.3808

JOB |

Energies

Energy Value Units
SCF Done: -1012.99434199 Eh
Zero-point correction 0.242367 Eh
Thermal correction to Energy 0.266892 Eh
Thermal correction to Enthalpy 0.267836 Eh
Thermal correction to Gibbs Free Energy 0.189976 Eh
Sum of electronic and zero-point Energies -1012.751975 Eh
Sum of electronic and thermal Energies -1012.727450 Eh
Sum of electronic and thermal Enthalpies -1012.726506 Eh
Sum of electronic and thermal Free Energies -1012.804366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6466 -1.1053 -1.0265 1.6411

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5702 -72.5632 -92.8188 -8.4242 -3.5748 -5.3808

JOB |

Energies

Energy Value Units
SCF Done: -1012.99434199 Eh

Energy Value Units
HF -1012.994342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6466 -1.1053 -1.0265 1.6411

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5702 -72.5632 -92.8188 -8.4242 -3.5748 -5.3808

JOB |

Energies

Energy Value Units
SCF Done: -1012.99434199 Eh

Energy Value Units
HF -1012.994342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6466 -1.1053 -1.0265 1.6411

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5702 -72.5632 -92.8188 -8.4242 -3.5748 -5.3808

JOB |

Energies

Energy Value Units
SCF Done: -1013.04417058 Eh

Energy Value Units
HF -1013.0441706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4622 -0.7902 -0.9044 1.2869

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1391 -72.1998 -91.3968 -7.9788 -3.3511 -5.0284

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