GENERAL INFO

Title: /9H2O/7H2O-OH-H3O-BF3/gas CONF4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497721
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: -1012.99673168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8312 -1.6410 2.6269 3.2069

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7292 -90.8819 -72.6876 -1.6450 -8.5621 -13.0732

JOB |

Energies

Energy Value Units
SCF Done: -1012.99673168 Eh
Zero-point correction 0.244507 Eh
Thermal correction to Energy 0.267911 Eh
Thermal correction to Enthalpy 0.268855 Eh
Thermal correction to Gibbs Free Energy 0.194498 Eh
Sum of electronic and zero-point Energies -1012.752225 Eh
Sum of electronic and thermal Energies -1012.728821 Eh
Sum of electronic and thermal Enthalpies -1012.727877 Eh
Sum of electronic and thermal Free Energies -1012.802233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8312 -1.6410 2.6269 3.2069

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7293 -90.8819 -72.6876 -1.6450 -8.5621 -13.0732

JOB |

Energies

Energy Value Units
SCF Done: -1012.99673168 Eh

Energy Value Units
HF -1012.9967317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8312 -1.6410 2.6269 3.2069

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7292 -90.8819 -72.6876 -1.6450 -8.5621 -13.0732

JOB |

Energies

Energy Value Units
SCF Done: -1012.99673168 Eh

Energy Value Units
HF -1012.9967317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8312 -1.6410 2.6269 3.2069

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7292 -90.8819 -72.6876 -1.6450 -8.5621 -13.0732

JOB |

Energies

Energy Value Units
SCF Done: -1013.04697419 Eh

Energy Value Units
HF -1013.0469742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5887 -1.3624 2.6564 3.0429

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3350 -89.3520 -72.1387 -1.6288 -8.2013 -12.4698

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