GENERAL INFO

Title: /9H2O/7H2O-OH-H3O-BF3/gas CONF73
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497749
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: -1012.99651306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6846 0.3973 0.8952 1.1949

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7913 -80.9177 -83.7347 -7.9773 -6.6368 -2.9122

JOB |

Energies

Energy Value Units
SCF Done: -1012.99651306 Eh
Zero-point correction 0.243207 Eh
Thermal correction to Energy 0.266767 Eh
Thermal correction to Enthalpy 0.267711 Eh
Thermal correction to Gibbs Free Energy 0.192689 Eh
Sum of electronic and zero-point Energies -1012.753306 Eh
Sum of electronic and thermal Energies -1012.729746 Eh
Sum of electronic and thermal Enthalpies -1012.728802 Eh
Sum of electronic and thermal Free Energies -1012.803824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6846 0.3973 0.8952 1.1949

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7913 -80.9177 -83.7347 -7.9773 -6.6368 -2.9122

JOB |

Energies

Energy Value Units
SCF Done: -1012.99651306 Eh

Energy Value Units
HF -1012.9965131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6846 0.3973 0.8952 1.1949

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7913 -80.9177 -83.7347 -7.9773 -6.6368 -2.9122

JOB |

Energies

Energy Value Units
SCF Done: -1012.99651306 Eh

Energy Value Units
HF -1012.9965131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6846 0.3973 0.8952 1.1949

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7913 -80.9177 -83.7347 -7.9773 -6.6368 -2.9122

JOB |

Energies

Energy Value Units
SCF Done: -1013.04632662 Eh

Energy Value Units
HF -1013.0463266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8080 0.1034 0.8779 1.1976

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6153 -79.7920 -82.7793 -7.6174 -6.2335 -2.6825

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