GENERAL INFO

Title: /9H2O/7H2O-OH-H3O-BF3/gas CONF7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497747
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: -1012.99837869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3616 0.3564 1.0751 1.1890

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9029 -91.5068 -74.2994 0.2161 5.9398 14.0342

JOB |

Energies

Energy Value Units
SCF Done: -1012.99837869 Eh
Zero-point correction 0.244146 Eh
Thermal correction to Energy 0.267629 Eh
Thermal correction to Enthalpy 0.268573 Eh
Thermal correction to Gibbs Free Energy 0.193843 Eh
Sum of electronic and zero-point Energies -1012.754232 Eh
Sum of electronic and thermal Energies -1012.730750 Eh
Sum of electronic and thermal Enthalpies -1012.729806 Eh
Sum of electronic and thermal Free Energies -1012.804536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3616 0.3564 1.0751 1.1890

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9029 -91.5068 -74.2994 0.2161 5.9398 14.0342

JOB |

Energies

Energy Value Units
SCF Done: -1012.99837869 Eh

Energy Value Units
HF -1012.9983787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3616 0.3564 1.0751 1.1890

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9029 -91.5068 -74.2994 0.2161 5.9398 14.0342

JOB |

Energies

Energy Value Units
SCF Done: -1012.99837869 Eh

Energy Value Units
HF -1012.9983787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3616 0.3564 1.0751 1.1890

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9029 -91.5068 -74.2994 0.2161 5.9398 14.0342

JOB |

Energies

Energy Value Units
SCF Done: -1013.04828085 Eh

Energy Value Units
HF -1013.0482809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2887 0.0221 1.1084 1.1456

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4883 -89.9394 -73.7882 0.3258 5.5941 13.4350

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