GENERAL INFO

Title: /9H2O/7H2O-OH-H3O-BF3/gas CONF31
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497709
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: -1012.99596118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2939 -1.3280 0.9027 1.6324

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9775 -91.9023 -84.4668 5.1935 2.0286 -0.2811

JOB |

Energies

Energy Value Units
SCF Done: -1012.99596118 Eh
Zero-point correction 0.243143 Eh
Thermal correction to Energy 0.267328 Eh
Thermal correction to Enthalpy 0.268272 Eh
Thermal correction to Gibbs Free Energy 0.191202 Eh
Sum of electronic and zero-point Energies -1012.752818 Eh
Sum of electronic and thermal Energies -1012.728634 Eh
Sum of electronic and thermal Enthalpies -1012.727689 Eh
Sum of electronic and thermal Free Energies -1012.804759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2939 -1.3280 0.9027 1.6324

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9775 -91.9023 -84.4668 5.1935 2.0286 -0.2811

JOB |

Energies

Energy Value Units
SCF Done: -1012.99596118 Eh

Energy Value Units
HF -1012.9959612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2939 -1.3280 0.9027 1.6324

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9775 -91.9023 -84.4668 5.1935 2.0286 -0.2811

JOB |

Energies

Energy Value Units
SCF Done: -1012.99596118 Eh

Energy Value Units
HF -1012.9959612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2939 -1.3280 0.9027 1.6324

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9775 -91.9023 -84.4668 5.1935 2.0286 -0.2811

JOB |

Energies

Energy Value Units
SCF Done: -1013.04637054 Eh

Energy Value Units
HF -1013.0463705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2229 -0.9434 0.7951 1.2538

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7869 -90.3459 -83.4197 4.8509 1.9282 -0.2683

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