GENERAL INFO

Title: /9H2O/7H2O-OH-H3O-BF3/gas CONF64
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497745
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: -1012.99465393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1918 0.7767 3.1099 3.8832

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8607 -85.3225 -87.3348 -10.4390 -2.4170 7.4632

JOB |

Energies

Energy Value Units
SCF Done: -1012.99465393 Eh
Zero-point correction 0.242681 Eh
Thermal correction to Energy 0.267007 Eh
Thermal correction to Enthalpy 0.267951 Eh
Thermal correction to Gibbs Free Energy 0.190181 Eh
Sum of electronic and zero-point Energies -1012.751973 Eh
Sum of electronic and thermal Energies -1012.727647 Eh
Sum of electronic and thermal Enthalpies -1012.726703 Eh
Sum of electronic and thermal Free Energies -1012.804473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1918 0.7767 3.1099 3.8832

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8607 -85.3225 -87.3348 -10.4390 -2.4170 7.4632

JOB |

Energies

Energy Value Units
SCF Done: -1012.99465393 Eh

Energy Value Units
HF -1012.9946539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1918 0.7767 3.1099 3.8832

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8607 -85.3225 -87.3348 -10.4390 -2.4170 7.4632

JOB |

Energies

Energy Value Units
SCF Done: -1012.99465393 Eh

Energy Value Units
HF -1012.9946539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1918 0.7767 3.1099 3.8832

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8607 -85.3225 -87.3348 -10.4390 -2.4170 7.4632

JOB |

Energies

Energy Value Units
SCF Done: -1013.04466834 Eh

Energy Value Units
HF -1013.0446683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9443 0.4256 2.9037 3.5203

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7739 -84.1417 -86.2486 -9.9156 -2.2765 7.2516

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