GENERAL INFO

Title: /9H2O/7H2O-OH-H3O-BF3/gas CONF24
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497699
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: -1012.99525128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6745 -1.9979 1.0059 2.3363

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3290 -85.6027 -70.2112 -9.6734 -1.9626 -10.0601

JOB |

Energies

Energy Value Units
SCF Done: -1012.99525128 Eh
Zero-point correction 0.242716 Eh
Thermal correction to Energy 0.267046 Eh
Thermal correction to Enthalpy 0.267990 Eh
Thermal correction to Gibbs Free Energy 0.190366 Eh
Sum of electronic and zero-point Energies -1012.752535 Eh
Sum of electronic and thermal Energies -1012.728205 Eh
Sum of electronic and thermal Enthalpies -1012.727261 Eh
Sum of electronic and thermal Free Energies -1012.804886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6745 -1.9979 1.0059 2.3363

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3289 -85.6027 -70.2111 -9.6734 -1.9626 -10.0601

JOB |

Energies

Energy Value Units
SCF Done: -1012.99525128 Eh

Energy Value Units
HF -1012.9952513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6745 -1.9979 1.0059 2.3363

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3290 -85.6027 -70.2112 -9.6734 -1.9626 -10.0601

JOB |

Energies

Energy Value Units
SCF Done: -1012.99525128 Eh

Energy Value Units
HF -1012.9952513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6745 -1.9979 1.0059 2.3363

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3290 -85.6027 -70.2112 -9.6734 -1.9626 -10.0601

JOB |

Energies

Energy Value Units
SCF Done: -1013.04527566 Eh

Energy Value Units
HF -1013.0452757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5806 -1.5760 1.0333 1.9719

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4394 -84.4909 -69.8837 -9.1680 -1.8076 -9.5268

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