GENERAL INFO

Title: /9H2O/7H2O-OH-H3O-BF3/gas CONF16
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497679
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: -1012.99379130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9541 -1.1740 2.0893 2.5795

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6035 -64.3146 -84.2991 3.3789 5.6841 -3.9748

JOB |

Energies

Energy Value Units
SCF Done: -1012.99379130 Eh
Zero-point correction 0.243930 Eh
Thermal correction to Energy 0.267495 Eh
Thermal correction to Enthalpy 0.268439 Eh
Thermal correction to Gibbs Free Energy 0.193643 Eh
Sum of electronic and zero-point Energies -1012.749861 Eh
Sum of electronic and thermal Energies -1012.726296 Eh
Sum of electronic and thermal Enthalpies -1012.725352 Eh
Sum of electronic and thermal Free Energies -1012.800148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9541 -1.1740 2.0893 2.5795

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6035 -64.3146 -84.2991 3.3789 5.6841 -3.9748

JOB |

Energies

Energy Value Units
SCF Done: -1012.99379130 Eh

Energy Value Units
HF -1012.9937913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9541 -1.1740 2.0893 2.5795

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6035 -64.3146 -84.2991 3.3789 5.6841 -3.9748

JOB |

Energies

Energy Value Units
SCF Done: -1012.99379130 Eh

Energy Value Units
HF -1012.9937913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9541 -1.1740 2.0893 2.5795

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6035 -64.3146 -84.2991 3.3789 5.6841 -3.9748

JOB |

Energies

Energy Value Units
SCF Done: -1013.04417043 Eh

Energy Value Units
HF -1013.0441704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6333 -0.9035 2.0940 2.3669

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4044 -64.0833 -83.2211 3.2634 5.4324 -3.7275

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