GENERAL INFO

Title: /9H2O/9Agua-BF3/acidity/gas CONF7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497925
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H17BF3O9
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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1012.50039138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6453 -2.4932 0.4913 3.0273

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0335 -104.8308 -99.9712 -1.3011 1.0035 -4.4501

JOB |

Energies

Energy Value Units
SCF Done: -1012.50039138 Eh
Zero-point correction 0.232828 Eh
Thermal correction to Energy 0.257442 Eh
Thermal correction to Enthalpy 0.258386 Eh
Thermal correction to Gibbs Free Energy 0.179473 Eh
Sum of electronic and zero-point Energies -1012.267563 Eh
Sum of electronic and thermal Energies -1012.242949 Eh
Sum of electronic and thermal Enthalpies -1012.242005 Eh
Sum of electronic and thermal Free Energies -1012.320918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6453 -2.4932 0.4913 3.0273

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0335 -104.8308 -99.9711 -1.3011 1.0035 -4.4501

JOB |

Energies

Energy Value Units
SCF Done: -1012.50039138 Eh

Energy Value Units
HF -1012.5003914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6453 -2.4932 0.4913 3.0273

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0335 -104.8308 -99.9712 -1.3011 1.0035 -4.4501

JOB |

Energies

Energy Value Units
SCF Done: -1012.50039138 Eh

Energy Value Units
HF -1012.5003914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6453 -2.4932 0.4913 3.0273

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0335 -104.8308 -99.9712 -1.3011 1.0035 -4.4501

JOB |

Energies

Energy Value Units
SCF Done: -1012.55164931 Eh

Energy Value Units
HF -1012.5516493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5449 -2.2159 0.4756 2.7428

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0492 -103.6983 -98.9126 -1.3779 0.9230 -4.2954

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