GENERAL INFO

Title: /9H2O/7H2O-OH-H3O-BF3/gas CONF137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497669
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: -1012.99126376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1461 -1.3831 0.2141 4.3760

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5113 -82.2039 -80.4212 7.1085 5.9165 -1.2618

JOB |

Energies

Energy Value Units
SCF Done: -1012.99126376 Eh
Zero-point correction 0.241149 Eh
Thermal correction to Energy 0.266296 Eh
Thermal correction to Enthalpy 0.267240 Eh
Thermal correction to Gibbs Free Energy 0.186199 Eh
Sum of electronic and zero-point Energies -1012.750115 Eh
Sum of electronic and thermal Energies -1012.724968 Eh
Sum of electronic and thermal Enthalpies -1012.724024 Eh
Sum of electronic and thermal Free Energies -1012.805065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1461 -1.3831 0.2141 4.3760

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5113 -82.2039 -80.4212 7.1085 5.9165 -1.2618

JOB |

Energies

Energy Value Units
SCF Done: -1012.99126376 Eh

Energy Value Units
HF -1012.9912638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1461 -1.3831 0.2141 4.3760

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5113 -82.2039 -80.4212 7.1085 5.9165 -1.2618

JOB |

Energies

Energy Value Units
SCF Done: -1012.99126376 Eh

Energy Value Units
HF -1012.9912638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1461 -1.3831 0.2141 4.3760

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5113 -82.2039 -80.4212 7.1085 5.9165 -1.2618

JOB |

Energies

Energy Value Units
SCF Done: -1013.04140825 Eh

Energy Value Units
HF -1013.0414082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8413 -1.0277 0.2040 3.9816

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2862 -81.0938 -79.6950 6.7467 5.6166 -1.2115

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