GENERAL INFO

Title: /9H2O/7H2O-OH-H3O-BF3/gas CONF36
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497715
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: -1012.99488483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3673 1.8687 0.8651 2.4719

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4977 -75.2274 -83.3484 -2.7693 9.8617 7.1790

JOB |

Energies

Energy Value Units
SCF Done: -1012.99488483 Eh
Zero-point correction 0.243373 Eh
Thermal correction to Energy 0.267339 Eh
Thermal correction to Enthalpy 0.268283 Eh
Thermal correction to Gibbs Free Energy 0.191193 Eh
Sum of electronic and zero-point Energies -1012.751512 Eh
Sum of electronic and thermal Energies -1012.727546 Eh
Sum of electronic and thermal Enthalpies -1012.726602 Eh
Sum of electronic and thermal Free Energies -1012.803692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3673 1.8687 0.8651 2.4719

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4977 -75.2274 -83.3484 -2.7693 9.8617 7.1790

JOB |

Energies

Energy Value Units
SCF Done: -1012.99488483 Eh

Energy Value Units
HF -1012.9948848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3673 1.8687 0.8651 2.4719

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4977 -75.2274 -83.3484 -2.7693 9.8617 7.1790

JOB |

Energies

Energy Value Units
SCF Done: -1012.99488483 Eh

Energy Value Units
HF -1012.9948848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3673 1.8687 0.8651 2.4719

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4977 -75.2274 -83.3484 -2.7693 9.8617 7.1790

JOB |

Energies

Energy Value Units
SCF Done: -1013.04483675 Eh

Energy Value Units
HF -1013.0448367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0382 1.7224 1.0140 2.2523

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9389 -74.3608 -82.3126 -2.4830 9.4101 6.8002

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