GENERAL INFO

Title: /9H2O/7H2O-OH-H3O-BF3/gas CONF78
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497753
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: -1012.99369935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2357 -0.2299 -3.0137 3.2653

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2217 -93.5189 -75.4506 -7.3148 1.5537 8.7171

JOB |

Energies

Energy Value Units
SCF Done: -1012.99369935 Eh
Zero-point correction 0.242179 Eh
Thermal correction to Energy 0.266782 Eh
Thermal correction to Enthalpy 0.267726 Eh
Thermal correction to Gibbs Free Energy 0.188281 Eh
Sum of electronic and zero-point Energies -1012.751521 Eh
Sum of electronic and thermal Energies -1012.726918 Eh
Sum of electronic and thermal Enthalpies -1012.725973 Eh
Sum of electronic and thermal Free Energies -1012.805418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2357 -0.2299 -3.0137 3.2653

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2217 -93.5189 -75.4506 -7.3148 1.5537 8.7171

JOB |

Energies

Energy Value Units
SCF Done: -1012.99369935 Eh

Energy Value Units
HF -1012.9936994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2357 -0.2299 -3.0137 3.2653

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2217 -93.5189 -75.4506 -7.3148 1.5537 8.7171

JOB |

Energies

Energy Value Units
SCF Done: -1012.99369935 Eh

Energy Value Units
HF -1012.9936994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2357 -0.2299 -3.0137 3.2653

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2217 -93.5189 -75.4506 -7.3148 1.5537 8.7171

JOB |

Energies

Energy Value Units
SCF Done: -1013.04396187 Eh

Energy Value Units
HF -1013.0439619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2117 -0.5676 -2.6823 2.9975

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0886 -92.0374 -74.7762 -6.6541 1.4663 8.4905

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