GENERAL INFO

Title: /9H2O/7H2O-OH-H3O-BF3/gas CONF46
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497735
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: -1012.99707395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9957 -1.2609 -3.4583 3.8132

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9809 -90.8855 -80.4288 1.7833 -7.8272 -7.5195

JOB |

Energies

Energy Value Units
SCF Done: -1012.99707395 Eh
Zero-point correction 0.243781 Eh
Thermal correction to Energy 0.267508 Eh
Thermal correction to Enthalpy 0.268452 Eh
Thermal correction to Gibbs Free Energy 0.193165 Eh
Sum of electronic and zero-point Energies -1012.753293 Eh
Sum of electronic and thermal Energies -1012.729566 Eh
Sum of electronic and thermal Enthalpies -1012.728622 Eh
Sum of electronic and thermal Free Energies -1012.803909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9957 -1.2609 -3.4583 3.8132

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9809 -90.8855 -80.4288 1.7833 -7.8272 -7.5195

JOB |

Energies

Energy Value Units
SCF Done: -1012.99707395 Eh

Energy Value Units
HF -1012.997074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9957 -1.2609 -3.4583 3.8132

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9809 -90.8855 -80.4288 1.7833 -7.8272 -7.5195

JOB |

Energies

Energy Value Units
SCF Done: -1012.99707395 Eh

Energy Value Units
HF -1012.997074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9957 -1.2609 -3.4583 3.8132

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9809 -90.8855 -80.4288 1.7833 -7.8272 -7.5195

JOB |

Energies

Energy Value Units
SCF Done: -1013.04726263 Eh

Energy Value Units
HF -1013.0472626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9075 -0.8762 -3.2069 3.4461

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8566 -89.3550 -79.6400 1.5812 -7.4949 -7.2258

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