GENERAL INFO

Title: /9H2O/7H2O-OH-H3O-BF3/gas CONF99
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497771
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: -1012.99433292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6294 -1.0771 0.6838 2.9226

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9514 -81.6478 -78.7490 10.3489 -12.9878 2.6107

JOB |

Energies

Energy Value Units
SCF Done: -1012.99433292 Eh
Zero-point correction 0.242694 Eh
Thermal correction to Energy 0.267141 Eh
Thermal correction to Enthalpy 0.268085 Eh
Thermal correction to Gibbs Free Energy 0.190349 Eh
Sum of electronic and zero-point Energies -1012.751639 Eh
Sum of electronic and thermal Energies -1012.727192 Eh
Sum of electronic and thermal Enthalpies -1012.726248 Eh
Sum of electronic and thermal Free Energies -1012.803984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6294 -1.0771 0.6838 2.9226

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9514 -81.6479 -78.7490 10.3489 -12.9878 2.6107

JOB |

Energies

Energy Value Units
SCF Done: -1012.99433292 Eh

Energy Value Units
HF -1012.9943329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6294 -1.0771 0.6838 2.9226

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9514 -81.6478 -78.7490 10.3489 -12.9878 2.6107

JOB |

Energies

Energy Value Units
SCF Done: -1012.99433292 Eh

Energy Value Units
HF -1012.9943329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6294 -1.0771 0.6838 2.9226

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9514 -81.6478 -78.7490 10.3489 -12.9878 2.6107

JOB |

Energies

Energy Value Units
SCF Done: -1013.04468969 Eh

Energy Value Units
HF -1013.0446897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3520 -0.7135 0.5854 2.5266

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2721 -80.5768 -78.0491 9.8521 -12.2694 2.5152

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