GENERAL INFO

Title: /9H2O/7H2O-OH-H3O-BF3/gas CONF153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497675
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: -1012.99339791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5096 -2.7996 -2.5923 3.8493

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7776 -85.8793 -89.2838 -7.3474 -4.8287 0.9635

JOB |

Energies

Energy Value Units
SCF Done: -1012.99339791 Eh
Zero-point correction 0.241815 Eh
Thermal correction to Energy 0.266594 Eh
Thermal correction to Enthalpy 0.267538 Eh
Thermal correction to Gibbs Free Energy 0.188996 Eh
Sum of electronic and zero-point Energies -1012.751583 Eh
Sum of electronic and thermal Energies -1012.726804 Eh
Sum of electronic and thermal Enthalpies -1012.725860 Eh
Sum of electronic and thermal Free Energies -1012.804402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5096 -2.7996 -2.5923 3.8493

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7776 -85.8793 -89.2838 -7.3474 -4.8287 0.9635

JOB |

Energies

Energy Value Units
SCF Done: -1012.99339791 Eh

Energy Value Units
HF -1012.9933979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5096 -2.7996 -2.5923 3.8493

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7776 -85.8793 -89.2838 -7.3474 -4.8287 0.9635

JOB |

Energies

Energy Value Units
SCF Done: -1012.99339791 Eh

Energy Value Units
HF -1012.9933979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5096 -2.7996 -2.5923 3.8493

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7776 -85.8793 -89.2838 -7.3474 -4.8287 0.9635

JOB |

Energies

Energy Value Units
SCF Done: -1013.04324768 Eh

Energy Value Units
HF -1013.0432477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3417 -2.3893 -2.2954 3.3308

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9372 -84.6082 -88.1113 -7.0197 -4.5342 0.9817

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