GENERAL INFO

Title: /9H2O/7H2O-OH-H3O-BF3/gas CONF15
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497673
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: -1012.99440135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1083 -1.0838 2.9369 3.3209

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7425 -75.9075 -77.6885 -7.5064 9.0296 -4.3040

JOB |

Energies

Energy Value Units
SCF Done: -1012.99440135 Eh
Zero-point correction 0.243135 Eh
Thermal correction to Energy 0.267428 Eh
Thermal correction to Enthalpy 0.268372 Eh
Thermal correction to Gibbs Free Energy 0.190932 Eh
Sum of electronic and zero-point Energies -1012.751267 Eh
Sum of electronic and thermal Energies -1012.726973 Eh
Sum of electronic and thermal Enthalpies -1012.726029 Eh
Sum of electronic and thermal Free Energies -1012.803469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1083 -1.0838 2.9369 3.3209

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7425 -75.9074 -77.6885 -7.5064 9.0296 -4.3040

JOB |

Energies

Energy Value Units
SCF Done: -1012.99440135 Eh

Energy Value Units
HF -1012.9944014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1083 -1.0838 2.9369 3.3209

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7425 -75.9074 -77.6885 -7.5064 9.0296 -4.3040

JOB |

Energies

Energy Value Units
SCF Done: -1012.99440135 Eh

Energy Value Units
HF -1012.9944014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1083 -1.0838 2.9369 3.3209

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7425 -75.9074 -77.6885 -7.5064 9.0296 -4.3040

JOB |

Energies

Energy Value Units
SCF Done: -1013.04437783 Eh

Energy Value Units
HF -1013.0443778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8311 -0.8057 2.7930 3.0234

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6626 -75.2294 -77.0152 -7.1488 8.3700 -4.2696

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