GENERAL INFO

Title: /9H2O/7H2O-OH-H3O-BF3/gas CONF43
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497729
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: -1012.99684775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4920 -0.3873 1.2547 1.9875

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8335 -92.0967 -73.2098 -4.8103 -0.6517 -13.0695

JOB |

Energies

Energy Value Units
SCF Done: -1012.99684775 Eh
Zero-point correction 0.243226 Eh
Thermal correction to Energy 0.267227 Eh
Thermal correction to Enthalpy 0.268171 Eh
Thermal correction to Gibbs Free Energy 0.190919 Eh
Sum of electronic and zero-point Energies -1012.753622 Eh
Sum of electronic and thermal Energies -1012.729621 Eh
Sum of electronic and thermal Enthalpies -1012.728677 Eh
Sum of electronic and thermal Free Energies -1012.805929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4920 -0.3873 1.2547 1.9875

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8335 -92.0967 -73.2098 -4.8103 -0.6517 -13.0695

JOB |

Energies

Energy Value Units
SCF Done: -1012.99684775 Eh

Energy Value Units
HF -1012.9968477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4920 -0.3873 1.2547 1.9875

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8335 -92.0967 -73.2098 -4.8103 -0.6517 -13.0695

JOB |

Energies

Energy Value Units
SCF Done: -1012.99684775 Eh

Energy Value Units
HF -1012.9968477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4920 -0.3873 1.2547 1.9875

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8335 -92.0967 -73.2098 -4.8103 -0.6517 -13.0695

JOB |

Energies

Energy Value Units
SCF Done: -1013.04664924 Eh

Energy Value Units
HF -1013.0466492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5594 -0.0929 1.2929 2.0278

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1528 -90.4465 -72.8112 -4.6618 -0.8024 -12.4946

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