GENERAL INFO

Title: /9H2O/7H2O-OH-H3O-BF3/gas CONF95
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497765
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: -1012.99444366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1815 0.9490 2.2160 2.6847

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9637 -91.2206 -72.5423 -8.8134 1.7980 3.9238

JOB |

Energies

Energy Value Units
SCF Done: -1012.99444366 Eh
Zero-point correction 0.242926 Eh
Thermal correction to Energy 0.267083 Eh
Thermal correction to Enthalpy 0.268027 Eh
Thermal correction to Gibbs Free Energy 0.190304 Eh
Sum of electronic and zero-point Energies -1012.751517 Eh
Sum of electronic and thermal Energies -1012.727361 Eh
Sum of electronic and thermal Enthalpies -1012.726417 Eh
Sum of electronic and thermal Free Energies -1012.804139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1815 0.9490 2.2160 2.6847

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9637 -91.2206 -72.5423 -8.8134 1.7980 3.9238

JOB |

Energies

Energy Value Units
SCF Done: -1012.99444366 Eh

Energy Value Units
HF -1012.9944437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1815 0.9490 2.2161 2.6847

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9637 -91.2206 -72.5423 -8.8135 1.7980 3.9238

JOB |

Energies

Energy Value Units
SCF Done: -1012.99444366 Eh

Energy Value Units
HF -1012.9944437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1815 0.9490 2.2161 2.6847

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9637 -91.2206 -72.5423 -8.8135 1.7980 3.9238

JOB |

Energies

Energy Value Units
SCF Done: -1013.04428806 Eh

Energy Value Units
HF -1013.0442881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3271 0.5890 2.1309 2.5785

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2463 -89.5562 -72.1135 -8.3943 1.9295 3.8929

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